Molecule SMILES: CNCC[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 4.50789, 0.55472, 0.53812
Dipole moment mu (Debye): 4.9804
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 2090.4055
Zero-point vibrational energy (Hartree): 0.182608
Internal energy at 0 K (Hartree): -457.556571
Internal energy at 298.15 K (Hartree): -457.546179
Enthalpy at 298.15 K (Hartree): -457.545234
Free energy at 298.15 K (Hartree): -457.593651
Heat capacity at 298.15 K (cal/mol K): 36.212
Atomization energy at 0 K (kcal/mol): -1896.6804654951
Atomization energy at 298.15 K (kcal/mol): -1908.8221371361
Atomization enthalpy at 298.15 K (kcal/mol): -1920.676409655
Atomization free energy at 298.15 K (kcal/mol): -1756.450401756