Molecule SMILES: CC12CCC(OC1)C2=O
Rotational constants A, B, C (GHz): 2.22048, 1.8166, 1.62478
Dipole moment mu (Debye): 2.5094
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 970.9612
Zero-point vibrational energy (Hartree): 0.160431
Internal energy at 0 K (Hartree): -423.052103
Internal energy at 298.15 K (Hartree): -423.044138
Enthalpy at 298.15 K (Hartree): -423.043194
Free energy at 298.15 K (Hartree): -423.084329
Heat capacity at 298.15 K (cal/mol K): 30.877
Atomization energy at 0 K (kcal/mol): -1878.0158377991
Atomization energy at 298.15 K (kcal/mol): -1889.904623313
Atomization enthalpy at 298.15 K (kcal/mol): -1900.5735313311
Atomization free energy at 298.15 K (kcal/mol): -1748.7270209841