Molecule SMILES: CCC12CC1C1CC1O2
Rotational constants A, B, C (GHz): 3.62425, 1.27137, 1.12809
Dipole moment mu (Debye): 1.2527
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1177.9872
Zero-point vibrational energy (Hartree): 0.182938
Internal energy at 0 K (Hartree): -387.064366
Internal energy at 298.15 K (Hartree): -387.056174
Enthalpy at 298.15 K (Hartree): -387.055229
Free energy at 298.15 K (Hartree): -387.096915
Heat capacity at 298.15 K (cal/mol K): 32.89
Atomization energy at 0 K (kcal/mol): -2022.0442135151
Atomization energy at 298.15 K (kcal/mol): -2035.5682874831
Atomization enthalpy at 298.15 K (kcal/mol): -2047.422560002
Atomization free energy at 298.15 K (kcal/mol): -1879.8431440071