Molecule SMILES: CC1C2CC1O2
Rotational constants A, B, C (GHz): 7.23422, 3.33967, 3.08029
Dipole moment mu (Debye): 1.993
Isotropic polarizability alpha (Bohr^3): 53.28
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 501.501
Zero-point vibrational energy (Hartree): 0.120022
Internal energy at 0 K (Hartree): -270.359564
Internal energy at 298.15 K (Hartree): -270.354228
Enthalpy at 298.15 K (Hartree): -270.353283
Free energy at 298.15 K (Hartree): -270.387995
Heat capacity at 298.15 K (cal/mol K): 20.486
Atomization energy at 0 K (kcal/mol): -1292.004007969
Atomization energy at 298.15 K (kcal/mol): -1301.098495906
Atomization enthalpy at 298.15 K (kcal/mol): -1308.803678917
Atomization free energy at 298.15 K (kcal/mol): -1201.342135158