Molecule SMILES: CC1CC2CC1(O2)C=O
Rotational constants A, B, C (GHz): 2.49175, 1.68615, 1.25973
Dipole moment mu (Debye): 2.5541
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1048.5865
Zero-point vibrational energy (Hartree): 0.158899
Internal energy at 0 K (Hartree): -423.018222
Internal energy at 298.15 K (Hartree): -423.010014
Enthalpy at 298.15 K (Hartree): -423.00907
Free energy at 298.15 K (Hartree): -423.051061
Heat capacity at 298.15 K (cal/mol K): 31.459
Atomization energy at 0 K (kcal/mol): -1856.7552053701
Atomization energy at 298.15 K (kcal/mol): -1868.4915061971
Atomization enthalpy at 298.15 K (kcal/mol): -1879.1604142151
Atomization free energy at 298.15 K (kcal/mol): -1727.8510515721