Molecule SMILES: CNC1C=CC(O)C1=O
Rotational constants A, B, C (GHz): 3.32508, 1.15632, 0.90948
Dipole moment mu (Debye): 2.8782
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1281.7971
Zero-point vibrational energy (Hartree): 0.146814
Internal energy at 0 K (Hartree): -439.086744
Internal energy at 298.15 K (Hartree): -439.077698
Enthalpy at 298.15 K (Hartree): -439.076753
Free energy at 298.15 K (Hartree): -439.120925
Heat capacity at 298.15 K (cal/mol K): 33.122
Atomization energy at 0 K (kcal/mol): -1751.1492057241
Atomization energy at 298.15 K (kcal/mol): -1761.4704737561
Atomization enthalpy at 298.15 K (kcal/mol): -1771.54575826
Atomization free energy at 298.15 K (kcal/mol): -1629.464542971