Molecule SMILES: CC(=O)[C-]1C[NH2+]CC1=O
Rotational constants A, B, C (GHz): 2.52874, 1.41782, 0.93936
Dipole moment mu (Debye): 9.2816
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.1813
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1223.0133
Zero-point vibrational energy (Hartree): 0.148544
Internal energy at 0 K (Hartree): -439.086725
Internal energy at 298.15 K (Hartree): -439.077767
Enthalpy at 298.15 K (Hartree): -439.076823
Free energy at 298.15 K (Hartree): -439.121542
Heat capacity at 298.15 K (cal/mol K): 32.109
Atomization energy at 0 K (kcal/mol): -1751.1372830531
Atomization energy at 298.15 K (kcal/mol): -1761.513771877
Atomization enthalpy at 298.15 K (kcal/mol): -1771.58968389
Atomization free energy at 298.15 K (kcal/mol): -1629.851716024