Molecule SMILES: O=CC12CC1CCCO2
Rotational constants A, B, C (GHz): 2.79555, 1.40877, 1.16151
Dipole moment mu (Debye): 4.2522
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1117.3225
Zero-point vibrational energy (Hartree): 0.159775
Internal energy at 0 K (Hartree): -423.025433
Internal energy at 298.15 K (Hartree): -423.017396
Enthalpy at 298.15 K (Hartree): -423.016452
Free energy at 298.15 K (Hartree): -423.05811
Heat capacity at 298.15 K (cal/mol K): 31.075
Atomization energy at 0 K (kcal/mol): -1861.2801727691
Atomization energy at 298.15 K (kcal/mol): -1873.1237776351
Atomization enthalpy at 298.15 K (kcal/mol): -1883.792685653
Atomization free energy at 298.15 K (kcal/mol): -1732.274362513