Molecule SMILES: CC1(C)C2CC=CC12O
Rotational constants A, B, C (GHz): 2.34595, 1.6609, 1.32145
Dipole moment mu (Debye): 1.401
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1084.662
Zero-point vibrational energy (Hartree): 0.181615
Internal energy at 0 K (Hartree): -387.09178
Internal energy at 298.15 K (Hartree): -387.082817
Enthalpy at 298.15 K (Hartree): -387.081873
Free energy at 298.15 K (Hartree): -387.124365
Heat capacity at 298.15 K (cal/mol K): 35.784
Atomization energy at 0 K (kcal/mol): -2039.2467452411
Atomization energy at 298.15 K (kcal/mol): -2052.2870097701
Atomization enthalpy at 298.15 K (kcal/mol): -2064.141909798
Atomization free energy at 298.15 K (kcal/mol): -1897.0682660571