Molecule SMILES: CNC=[NH+]CCC([O-])=O
Rotational constants A, B, C (GHz): 6.51288, 0.48794, 0.47167
Dipole moment mu (Debye): 19.6871
Isotropic polarizability alpha (Bohr^3): 104.08
HOMO energy (Hartree): -0.1474
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.0787
Electronic spatial extent r2 (Bohr^2): 2271.0306
Zero-point vibrational energy (Hartree): 0.157367
Internal energy at 0 K (Hartree): -456.318521
Internal energy at 298.15 K (Hartree): -456.307833
Enthalpy at 298.15 K (Hartree): -456.306888
Free energy at 298.15 K (Hartree): -456.35675
Heat capacity at 298.15 K (cal/mol K): 35.997
Atomization energy at 0 K (kcal/mol): -1747.644567959
Atomization energy at 298.15 K (kcal/mol): -1757.8233914481
Atomization enthalpy at 298.15 K (kcal/mol): -1768.491671957
Atomization free energy at 298.15 K (kcal/mol): -1621.506473833