Molecule SMILES: CC1C2CC(C)(C=O)C12
Rotational constants A, B, C (GHz): 2.20645, 1.65967, 1.20178
Dipole moment mu (Debye): 2.6928
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1129.69
Zero-point vibrational energy (Hartree): 0.181
Internal energy at 0 K (Hartree): -387.075621
Internal energy at 298.15 K (Hartree): -387.06642
Enthalpy at 298.15 K (Hartree): -387.065476
Free energy at 298.15 K (Hartree): -387.109198
Heat capacity at 298.15 K (cal/mol K): 35.096
Atomization energy at 0 K (kcal/mol): -2029.1068273101
Atomization energy at 298.15 K (kcal/mol): -2041.9977446971
Atomization enthalpy at 298.15 K (kcal/mol): -2053.852644725
Atomization free energy at 298.15 K (kcal/mol): -1887.5508370541