Molecule SMILES: CC1[NH2+]CC(=O)[C-]1C=O
Rotational constants A, B, C (GHz): 2.07016, 1.63214, 0.94996
Dipole moment mu (Debye): 11.945
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1211.0492
Zero-point vibrational energy (Hartree): 0.148112
Internal energy at 0 K (Hartree): -439.070556
Internal energy at 298.15 K (Hartree): -439.061876
Enthalpy at 298.15 K (Hartree): -439.060932
Free energy at 298.15 K (Hartree): -439.104019
Heat capacity at 298.15 K (cal/mol K): 32.132
Atomization energy at 0 K (kcal/mol): -1740.9910900321
Atomization energy at 298.15 K (kcal/mol): -1751.5420263581
Atomization enthalpy at 298.15 K (kcal/mol): -1761.617938371
Atomization free energy at 298.15 K (kcal/mol): -1618.8558758171