Molecule SMILES: CC1C2CC(O)C1C2O
Rotational constants A, B, C (GHz): 2.50232, 1.45304, 1.2347
Dipole moment mu (Debye): 1.4551
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1116.2018
Zero-point vibrational energy (Hartree): 0.183035
Internal energy at 0 K (Hartree): -424.206926
Internal energy at 298.15 K (Hartree): -424.198176
Enthalpy at 298.15 K (Hartree): -424.197231
Free energy at 298.15 K (Hartree): -424.239537
Heat capacity at 298.15 K (cal/mol K): 34.775
Atomization energy at 0 K (kcal/mol): -1974.8260437921
Atomization energy at 298.15 K (kcal/mol): -1987.9993402291
Atomization enthalpy at 298.15 K (kcal/mol): -1999.853612748
Atomization free energy at 298.15 K (kcal/mol): -1832.40785617