Molecule SMILES: CC1C2CC(=O)C12O
Rotational constants A, B, C (GHz): 2.64848, 2.07764, 1.66269
Dipole moment mu (Debye): 3.4433
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 859.0742
Zero-point vibrational energy (Hartree): 0.128855
Internal energy at 0 K (Hartree): -383.726344
Internal energy at 298.15 K (Hartree): -383.718419
Enthalpy at 298.15 K (Hartree): -383.717475
Free energy at 298.15 K (Hartree): -383.758361
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1577.78980433
Atomization energy at 298.15 K (kcal/mol): -1587.037404463
Atomization enthalpy at 298.15 K (kcal/mol): -1595.927951975
Atomization free energy at 298.15 K (kcal/mol): -1470.867918311