Molecule SMILES: COC1CC1C(C)=NO
Rotational constants A, B, C (GHz): 2.61163, 1.04099, 0.91553
Dipole moment mu (Debye): 0.8681
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1368.3175
Zero-point vibrational energy (Hartree): 0.168208
Internal energy at 0 K (Hartree): -440.219683
Internal energy at 298.15 K (Hartree): -440.209549
Enthalpy at 298.15 K (Hartree): -440.208604
Free energy at 298.15 K (Hartree): -440.255212
Heat capacity at 298.15 K (cal/mol K): 36.725
Atomization energy at 0 K (kcal/mol): -1834.2270047611
Atomization energy at 298.15 K (kcal/mol): -1845.642648489
Atomization enthalpy at 298.15 K (kcal/mol): -1856.903925003
Atomization free energy at 298.15 K (kcal/mol): -1700.017262368