Molecule SMILES: CC(C)(C(N)=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 2.48624, 0.75671, 0.66108
Dipole moment mu (Debye): 0.3201
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.1794
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1737.7755
Zero-point vibrational energy (Hartree): 0.155238
Internal energy at 0 K (Hartree): -456.410898
Internal energy at 298.15 K (Hartree): -456.398908
Enthalpy at 298.15 K (Hartree): -456.397964
Free energy at 298.15 K (Hartree): -456.451112
Heat capacity at 298.15 K (cal/mol K): 39.964
Atomization energy at 0 K (kcal/mol): -1805.611966852
Atomization energy at 298.15 K (kcal/mol): -1814.9737736231
Atomization enthalpy at 298.15 K (kcal/mol): -1825.642681641
Atomization free energy at 298.15 K (kcal/mol): -1680.7194780911