Molecule SMILES: CC12CC1C1C(O)C1C2
Rotational constants A, B, C (GHz): 3.12626, 1.37924, 1.28025
Dipole moment mu (Debye): 1.4983
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1101.0106
Zero-point vibrational energy (Hartree): 0.183513
Internal energy at 0 K (Hartree): -387.06617
Internal energy at 298.15 K (Hartree): -387.057911
Enthalpy at 298.15 K (Hartree): -387.056967
Free energy at 298.15 K (Hartree): -387.09836
Heat capacity at 298.15 K (cal/mol K): 33.499
Atomization energy at 0 K (kcal/mol): -2023.1762397511
Atomization energy at 298.15 K (kcal/mol): -2036.6582706161
Atomization enthalpy at 298.15 K (kcal/mol): -2048.513170644
Atomization free energy at 298.15 K (kcal/mol): -1880.7498945121