Molecule SMILES: COC=NC1CC1O
Rotational constants A, B, C (GHz): 5.97439, 0.89537, 0.8264
Dipole moment mu (Debye): 4.5117
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1389.1868
Zero-point vibrational energy (Hartree): 0.140055
Internal energy at 0 K (Hartree): -400.968211
Internal energy at 298.15 K (Hartree): -400.959329
Enthalpy at 298.15 K (Hartree): -400.958384
Free energy at 298.15 K (Hartree): -401.002779
Heat capacity at 298.15 K (cal/mol K): 31.024
Atomization energy at 0 K (kcal/mol): -1580.616732375
Atomization energy at 298.15 K (kcal/mol): -1590.1517316301
Atomization enthalpy at 298.15 K (kcal/mol): -1599.634647638
Atomization free energy at 298.15 K (kcal/mol): -1468.30203401