Molecule SMILES: CCC12CC(O1)C2C=O
Rotational constants A, B, C (GHz): 2.73317, 1.21705, 0.99694
Dipole moment mu (Debye): 3.0009
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1248.6914
Zero-point vibrational energy (Hartree): 0.15723
Internal energy at 0 K (Hartree): -422.973014
Internal energy at 298.15 K (Hartree): -422.964198
Enthalpy at 298.15 K (Hartree): -422.963254
Free energy at 298.15 K (Hartree): -423.006981
Heat capacity at 298.15 K (cal/mol K): 32.749
Atomization energy at 0 K (kcal/mol): -1828.386778498
Atomization energy at 298.15 K (kcal/mol): -1839.7415538531
Atomization enthalpy at 298.15 K (kcal/mol): -1850.410461871
Atomization free energy at 298.15 K (kcal/mol): -1700.1904548521