Molecule SMILES: CC([NH2+]CCN)C([O-])=O
Rotational constants A, B, C (GHz): 3.54405, 0.69301, 0.60627
Dipole moment mu (Debye): 5.168
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1832.5196
Zero-point vibrational energy (Hartree): 0.182423
Internal energy at 0 K (Hartree): -457.566432
Internal energy at 298.15 K (Hartree): -457.555848
Enthalpy at 298.15 K (Hartree): -457.554904
Free energy at 298.15 K (Hartree): -457.603296
Heat capacity at 298.15 K (cal/mol K): 37.3
Atomization energy at 0 K (kcal/mol): -1902.8683317441
Atomization energy at 298.15 K (kcal/mol): -1914.8895216571
Atomization enthalpy at 298.15 K (kcal/mol): -1926.7444216851
Atomization free energy at 298.15 K (kcal/mol): -1762.5027260611