Molecule SMILES: CC(NC(C)=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 2.99567, 0.9753, 0.8142
Dipole moment mu (Debye): 7.2145
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1434.5441
Zero-point vibrational energy (Hartree): 0.15751
Internal energy at 0 K (Hartree): -456.402164
Internal energy at 298.15 K (Hartree): -456.391923
Enthalpy at 298.15 K (Hartree): -456.390979
Free energy at 298.15 K (Hartree): -456.437721
Heat capacity at 298.15 K (cal/mol K): 36.782
Atomization energy at 0 K (kcal/mol): -1800.1313032461
Atomization energy at 298.15 K (kcal/mol): -1810.5906232581
Atomization enthalpy at 298.15 K (kcal/mol): -1821.259531276
Atomization free energy at 298.15 K (kcal/mol): -1672.316505072