Molecule SMILES: CC1C2CCC=CC12O
Rotational constants A, B, C (GHz): 2.0994, 1.63478, 1.34166
Dipole moment mu (Debye): 1.1832
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1104.8043
Zero-point vibrational energy (Hartree): 0.183061
Internal energy at 0 K (Hartree): -387.090178
Internal energy at 298.15 K (Hartree): -387.081382
Enthalpy at 298.15 K (Hartree): -387.080438
Free energy at 298.15 K (Hartree): -387.123125
Heat capacity at 298.15 K (cal/mol K): 34.562
Atomization energy at 0 K (kcal/mol): -2038.241475823
Atomization energy at 298.15 K (kcal/mol): -2051.3865343551
Atomization enthalpy at 298.15 K (kcal/mol): -2063.241434383
Atomization free energy at 298.15 K (kcal/mol): -1896.2901548971