Molecule SMILES: CC1C2C(O)C=CC12C
Rotational constants A, B, C (GHz): 2.4227, 1.51086, 1.26588
Dipole moment mu (Debye): 1.8422
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1121.9938
Zero-point vibrational energy (Hartree): 0.182263
Internal energy at 0 K (Hartree): -387.088023
Internal energy at 298.15 K (Hartree): -387.078989
Enthalpy at 298.15 K (Hartree): -387.078045
Free energy at 298.15 K (Hartree): -387.120933
Heat capacity at 298.15 K (cal/mol K): 35.429
Atomization energy at 0 K (kcal/mol): -2036.8891939281
Atomization energy at 298.15 K (kcal/mol): -2049.884905318
Atomization enthalpy at 298.15 K (kcal/mol): -2061.739805346
Atomization free energy at 298.15 K (kcal/mol): -1894.914655169