Molecule SMILES: CC1C2CC(C)C(=O)C12
Rotational constants A, B, C (GHz): 2.22822, 1.51883, 1.32989
Dipole moment mu (Debye): 2.9733
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1117.6445
Zero-point vibrational energy (Hartree): 0.182741
Internal energy at 0 K (Hartree): -387.118965
Internal energy at 298.15 K (Hartree): -387.110036
Enthalpy at 298.15 K (Hartree): -387.109092
Free energy at 298.15 K (Hartree): -387.1525
Heat capacity at 298.15 K (cal/mol K): 34.068
Atomization energy at 0 K (kcal/mol): -2056.3055774061
Atomization energy at 298.15 K (kcal/mol): -2069.3671772411
Atomization enthalpy at 298.15 K (kcal/mol): -2081.222077269
Atomization free energy at 298.15 K (kcal/mol): -1914.723231772