Molecule SMILES: CC1C2C(O)C2CC1O
Rotational constants A, B, C (GHz): 2.05153, 1.67864, 1.56174
Dipole moment mu (Debye): 3.0307
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1038.3991
Zero-point vibrational energy (Hartree): 0.183996
Internal energy at 0 K (Hartree): -424.222315
Internal energy at 298.15 K (Hartree): -424.213895
Enthalpy at 298.15 K (Hartree): -424.212951
Free energy at 298.15 K (Hartree): -424.254759
Heat capacity at 298.15 K (cal/mol K): 33.96
Atomization energy at 0 K (kcal/mol): -1984.4827797931
Atomization energy at 298.15 K (kcal/mol): -1997.8631542
Atomization enthalpy at 298.15 K (kcal/mol): -2009.718054228
Atomization free energy at 298.15 K (kcal/mol): -1841.959798168