Molecule SMILES: CC12COC1CCC2=O
Rotational constants A, B, C (GHz): 2.17354, 1.88494, 1.37116
Dipole moment mu (Debye): 1.6391
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1017.9897
Zero-point vibrational energy (Hartree): 0.159399
Internal energy at 0 K (Hartree): -423.04727
Internal energy at 298.15 K (Hartree): -423.039038
Enthalpy at 298.15 K (Hartree): -423.038093
Free energy at 298.15 K (Hartree): -423.080042
Heat capacity at 298.15 K (cal/mol K): 31.36
Atomization energy at 0 K (kcal/mol): -1874.9830868021
Atomization energy at 298.15 K (kcal/mol): -1886.704327413
Atomization enthalpy at 298.15 K (kcal/mol): -1897.372607922
Atomization free energy at 298.15 K (kcal/mol): -1746.036889901