Molecule SMILES: CC1C2CC1(O2)C1CC1
Rotational constants A, B, C (GHz): 2.75459, 1.36765, 1.12316
Dipole moment mu (Debye): 1.9142
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1184.8361
Zero-point vibrational energy (Hartree): 0.182087
Internal energy at 0 K (Hartree): -387.012818
Internal energy at 298.15 K (Hartree): -387.004298
Enthalpy at 298.15 K (Hartree): -387.003353
Free energy at 298.15 K (Hartree): -387.046294
Heat capacity at 298.15 K (cal/mol K): 33.307
Atomization energy at 0 K (kcal/mol): -1989.697379583
Atomization energy at 298.15 K (kcal/mol): -2003.0156305991
Atomization enthalpy at 298.15 K (kcal/mol): -2014.869903118
Atomization free energy at 298.15 K (kcal/mol): -1848.078010918