Molecule SMILES: C1C2CC1C21C2CC1O2
Rotational constants A, B, C (GHz): 3.79813, 1.42081, 1.41836
Dipole moment mu (Debye): 1.8721
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1001.3406
Zero-point vibrational energy (Hartree): 0.160809
Internal energy at 0 K (Hartree): -385.759405
Internal energy at 298.15 K (Hartree): -385.752821
Enthalpy at 298.15 K (Hartree): -385.751877
Free energy at 298.15 K (Hartree): -385.790097
Heat capacity at 298.15 K (cal/mol K): 27.967
Atomization energy at 0 K (kcal/mol): -1831.0210612801
Atomization energy at 298.15 K (kcal/mol): -1843.7770642321
Atomization enthalpy at 298.15 K (kcal/mol): -1854.44597225
Atomization free energy at 298.15 K (kcal/mol): -1701.0256693311