Molecule SMILES: CC1C2C(C)C(=O)C12C
Rotational constants A, B, C (GHz): 2.02223, 1.60113, 1.24687
Dipole moment mu (Debye): 2.9967
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1161.947
Zero-point vibrational energy (Hartree): 0.180626
Internal energy at 0 K (Hartree): -387.094649
Internal energy at 298.15 K (Hartree): -387.08487
Enthalpy at 298.15 K (Hartree): -387.083926
Free energy at 298.15 K (Hartree): -387.128841
Heat capacity at 298.15 K (cal/mol K): 36.216
Atomization energy at 0 K (kcal/mol): -2041.0470685621
Atomization energy at 298.15 K (kcal/mol): -2053.5752857471
Atomization enthalpy at 298.15 K (kcal/mol): -2065.430185775
Atomization free energy at 298.15 K (kcal/mol): -1899.8769963411