Molecule SMILES: CC(CN)[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 3.31928, 0.80717, 0.74916
Dipole moment mu (Debye): 6.7905
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1579.2688
Zero-point vibrational energy (Hartree): 0.182862
Internal energy at 0 K (Hartree): -457.570605
Internal energy at 298.15 K (Hartree): -457.56044
Enthalpy at 298.15 K (Hartree): -457.559496
Free energy at 298.15 K (Hartree): -457.60649
Heat capacity at 298.15 K (cal/mol K): 36.885
Atomization energy at 0 K (kcal/mol): -1905.486926801
Atomization energy at 298.15 K (kcal/mol): -1917.7710429851
Atomization enthalpy at 298.15 K (kcal/mol): -1929.625943013
Atomization free energy at 298.15 K (kcal/mol): -1764.506989807