Molecule SMILES: CC12CCC(CC1)O2
Rotational constants A, B, C (GHz): 3.16532, 2.25833, 1.87466
Dipole moment mu (Debye): 1.3277
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 831.4698
Zero-point vibrational energy (Hartree): 0.179882
Internal energy at 0 K (Hartree): -349.035383
Internal energy at 298.15 K (Hartree): -349.028383
Enthalpy at 298.15 K (Hartree): -349.027438
Free energy at 298.15 K (Hartree): -349.066105
Heat capacity at 298.15 K (cal/mol K): 28.62
Atomization energy at 0 K (kcal/mol): -1907.7051711161
Atomization energy at 298.15 K (kcal/mol): -1921.0880555591
Atomization enthalpy at 298.15 K (kcal/mol): -1932.349959582
Atomization free energy at 298.15 K (kcal/mol): -1773.4847610701