Molecule SMILES: COC=NC1C(C)C1O
Rotational constants A, B, C (GHz): 3.44104, 0.76473, 0.72065
Dipole moment mu (Debye): 4.4906
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1670.7774
Zero-point vibrational energy (Hartree): 0.168055
Internal energy at 0 K (Hartree): -440.259224
Internal energy at 298.15 K (Hartree): -440.248719
Enthalpy at 298.15 K (Hartree): -440.247775
Free energy at 298.15 K (Hartree): -440.296099
Heat capacity at 298.15 K (cal/mol K): 36.476
Atomization energy at 0 K (kcal/mol): -1859.0393381301
Atomization energy at 298.15 K (kcal/mol): -1870.222176019
Atomization enthalpy at 298.15 K (kcal/mol): -1881.484080042
Atomization free energy at 298.15 K (kcal/mol): -1725.6742228511