Molecule SMILES: CC1C(CC1C=O)C=O
Rotational constants A, B, C (GHz): 3.39366, 0.92092, 0.79841
Dipole moment mu (Debye): 1.3256
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1421.7409
Zero-point vibrational energy (Hartree): 0.156548
Internal energy at 0 K (Hartree): -423.034929
Internal energy at 298.15 K (Hartree): -423.025348
Enthalpy at 298.15 K (Hartree): -423.024404
Free energy at 298.15 K (Hartree): -423.070501
Heat capacity at 298.15 K (cal/mol K): 33.758
Atomization energy at 0 K (kcal/mol): -1867.238998233
Atomization energy at 298.15 K (kcal/mol): -1878.1137292031
Atomization enthalpy at 298.15 K (kcal/mol): -1888.782637221
Atomization free energy at 298.15 K (kcal/mol): -1740.0498265321