Molecule SMILES: COC1C2CC1C2=NO
Rotational constants A, B, C (GHz): 3.90861, 0.97365, 0.90014
Dipole moment mu (Debye): 1.4146
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1332.2784
Zero-point vibrational energy (Hartree): 0.146505
Internal energy at 0 K (Hartree): -438.967285
Internal energy at 298.15 K (Hartree): -438.958647
Enthalpy at 298.15 K (Hartree): -438.957703
Free energy at 298.15 K (Hartree): -439.00083
Heat capacity at 298.15 K (cal/mol K): 32.203
Atomization energy at 0 K (kcal/mol): -1676.1876080931
Atomization energy at 298.15 K (kcal/mol): -1686.764899797
Atomization enthalpy at 298.15 K (kcal/mol): -1696.84081181
Atomization free energy at 298.15 K (kcal/mol): -1554.1038496161