Molecule SMILES: CC1(O)CC2CC1C2=O
Rotational constants A, B, C (GHz): 2.67848, 1.59106, 1.34124
Dipole moment mu (Debye): 2.8691
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1022.8542
Zero-point vibrational energy (Hartree): 0.159139
Internal energy at 0 K (Hartree): -423.034967
Internal energy at 298.15 K (Hartree): -423.026827
Enthalpy at 298.15 K (Hartree): -423.025883
Free energy at 298.15 K (Hartree): -423.067099
Heat capacity at 298.15 K (cal/mol K): 32.545
Atomization energy at 0 K (kcal/mol): -1867.2628435751
Atomization energy at 298.15 K (kcal/mol): -1879.0418150141
Atomization enthalpy at 298.15 K (kcal/mol): -1889.710723032
Atomization free energy at 298.15 K (kcal/mol): -1737.9150409141