Molecule SMILES: CC(CC(N)=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 2.68497, 1.10168, 0.8521
Dipole moment mu (Debye): 7.8331
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1359.8484
Zero-point vibrational energy (Hartree): 0.158547
Internal energy at 0 K (Hartree): -456.405998
Internal energy at 298.15 K (Hartree): -456.396248
Enthalpy at 298.15 K (Hartree): -456.395304
Free energy at 298.15 K (Hartree): -456.44105
Heat capacity at 298.15 K (cal/mol K): 35.77
Atomization energy at 0 K (kcal/mol): -1802.5371727521
Atomization energy at 298.15 K (kcal/mol): -1813.3045996831
Atomization enthalpy at 298.15 K (kcal/mol): -1823.973507701
Atomization free energy at 298.15 K (kcal/mol): -1674.4054825331