Molecule SMILES: O=CC12CC1CCO2
Rotational constants A, B, C (GHz): 3.91766, 1.79383, 1.49134
Dipole moment mu (Debye): 4.3245
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 867.8653
Zero-point vibrational energy (Hartree): 0.130829
Internal energy at 0 K (Hartree): -383.737503
Internal energy at 298.15 K (Hartree): -383.73054
Enthalpy at 298.15 K (Hartree): -383.729596
Free energy at 298.15 K (Hartree): -383.768691
Heat capacity at 298.15 K (cal/mol K): 26.394
Atomization energy at 0 K (kcal/mol): -1584.7921772611
Atomization energy at 298.15 K (kcal/mol): -1594.643441052
Atomization enthalpy at 298.15 K (kcal/mol): -1603.533988564
Atomization free energy at 298.15 K (kcal/mol): -1477.3500862811