Molecule SMILES: C1CC(C1)C1C2CC1O2
Rotational constants A, B, C (GHz): 4.41783, 0.94999, 0.91631
Dipole moment mu (Debye): 2.0567
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1361.9952
Zero-point vibrational energy (Hartree): 0.183742
Internal energy at 0 K (Hartree): -387.003003
Internal energy at 298.15 K (Hartree): -386.995188
Enthalpy at 298.15 K (Hartree): -386.994244
Free energy at 298.15 K (Hartree): -387.035978
Heat capacity at 298.15 K (cal/mol K): 30.84
Atomization energy at 0 K (kcal/mol): -1983.538378748
Atomization energy at 298.15 K (kcal/mol): -1997.2990236091
Atomization enthalpy at 298.15 K (kcal/mol): -2009.153923637
Atomization free energy at 298.15 K (kcal/mol): -1841.6046280741