Molecule SMILES: CC12CCC1COC2=O
Rotational constants A, B, C (GHz): 2.12631, 1.89627, 1.44767
Dipole moment mu (Debye): 4.2257
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1006.6247
Zero-point vibrational energy (Hartree): 0.160409
Internal energy at 0 K (Hartree): -423.070217
Internal energy at 298.15 K (Hartree): -423.062159
Enthalpy at 298.15 K (Hartree): -423.061215
Free energy at 298.15 K (Hartree): -423.102792
Heat capacity at 298.15 K (cal/mol K): 30.889
Atomization energy at 0 K (kcal/mol): -1889.3825358251
Atomization energy at 298.15 K (kcal/mol): -1901.2129630021
Atomization enthalpy at 298.15 K (kcal/mol): -1911.88187102
Atomization free energy at 298.15 K (kcal/mol): -1760.3127196511