Molecule SMILES: CNC(C)=[NH+]CC([O-])=O
Rotational constants A, B, C (GHz): 2.95412, 0.88552, 0.69011
Dipole moment mu (Debye): 8.0239
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1589.6011
Zero-point vibrational energy (Hartree): 0.15699
Internal energy at 0 K (Hartree): -456.393922
Internal energy at 298.15 K (Hartree): -456.383189
Enthalpy at 298.15 K (Hartree): -456.382245
Free energy at 298.15 K (Hartree): -456.431204
Heat capacity at 298.15 K (cal/mol K): 36.38
Atomization energy at 0 K (kcal/mol): -1794.959374068
Atomization energy at 298.15 K (kcal/mol): -1805.1099596521
Atomization enthalpy at 298.15 K (kcal/mol): -1815.77886767
Atomization free energy at 298.15 K (kcal/mol): -1668.227028919