Molecule SMILES: COC=NC(C)C(C)=O
Rotational constants A, B, C (GHz): 3.12291, 0.86282, 0.76295
Dipole moment mu (Debye): 1.8681
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1583.3222
Zero-point vibrational energy (Hartree): 0.166745
Internal energy at 0 K (Hartree): -440.29729
Internal energy at 298.15 K (Hartree): -440.286142
Enthalpy at 298.15 K (Hartree): -440.285197
Free energy at 298.15 K (Hartree): -440.334748
Heat capacity at 298.15 K (cal/mol K): 37.692
Atomization energy at 0 K (kcal/mol): -1882.926095724
Atomization energy at 298.15 K (kcal/mol): -1893.705445326
Atomization enthalpy at 298.15 K (kcal/mol): -1904.96672184
Atomization free energy at 298.15 K (kcal/mol): -1749.926818192