Molecule SMILES: CC12CC1C(C)(C2)C=O
Rotational constants A, B, C (GHz): 2.40073, 1.48612, 1.11227
Dipole moment mu (Debye): 2.3184
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1183.2389
Zero-point vibrational energy (Hartree): 0.180373
Internal energy at 0 K (Hartree): -387.082124
Internal energy at 298.15 K (Hartree): -387.072771
Enthalpy at 298.15 K (Hartree): -387.071827
Free energy at 298.15 K (Hartree): -387.115929
Heat capacity at 298.15 K (cal/mol K): 35.595
Atomization energy at 0 K (kcal/mol): -2033.1875183371
Atomization energy at 298.15 K (kcal/mol): -2045.9830543561
Atomization enthalpy at 298.15 K (kcal/mol): -2057.837954384
Atomization free energy at 298.15 K (kcal/mol): -1891.7746001331