Molecule SMILES: C1CC1(CCC=O)C=O
Rotational constants A, B, C (GHz): 2.74006, 0.90629, 0.74848
Dipole moment mu (Debye): 3.8142
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1513.4584
Zero-point vibrational energy (Hartree): 0.156491
Internal energy at 0 K (Hartree): -423.038439
Internal energy at 298.15 K (Hartree): -423.028823
Enthalpy at 298.15 K (Hartree): -423.027879
Free energy at 298.15 K (Hartree): -423.074095
Heat capacity at 298.15 K (cal/mol K): 34.038
Atomization energy at 0 K (kcal/mol): -1869.4415548231
Atomization energy at 298.15 K (kcal/mol): -1880.294322978
Atomization enthalpy at 298.15 K (kcal/mol): -1890.963230996
Atomization free energy at 298.15 K (kcal/mol): -1742.305093878