Molecule SMILES: OC1(CCC(=O)C1)C=O
Rotational constants A, B, C (GHz): 3.05779, 1.11876, 1.08519
Dipole moment mu (Debye): 1.6096
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1168.7359
Zero-point vibrational energy (Hartree): 0.134058
Internal energy at 0 K (Hartree): -459.005173
Internal energy at 298.15 K (Hartree): -458.996658
Enthalpy at 298.15 K (Hartree): -458.995714
Free energy at 298.15 K (Hartree): -459.038733
Heat capacity at 298.15 K (cal/mol K): 31.888
Atomization energy at 0 K (kcal/mol): -1712.2336075801
Atomization energy at 298.15 K (kcal/mol): -1721.999530147
Atomization enthalpy at 298.15 K (kcal/mol): -1731.482446155
Atomization free energy at 298.15 K (kcal/mol): -1596.8968258711