Molecule SMILES: COC=NC(C)C=O
Rotational constants A, B, C (GHz): 5.59012, 0.87131, 0.80787
Dipole moment mu (Debye): 4.0685
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1407.8665
Zero-point vibrational energy (Hartree): 0.138469
Internal energy at 0 K (Hartree): -400.998252
Internal energy at 298.15 K (Hartree): -400.988631
Enthalpy at 298.15 K (Hartree): -400.987687
Free energy at 298.15 K (Hartree): -401.034016
Heat capacity at 298.15 K (cal/mol K): 32.001
Atomization energy at 0 K (kcal/mol): -1599.467730244
Atomization energy at 298.15 K (kcal/mol): -1608.539000348
Atomization enthalpy at 298.15 K (kcal/mol): -1618.022543865
Atomization free energy at 298.15 K (kcal/mol): -1487.903532643