Molecule SMILES: O=C1CC(=O)C2CC2O1
Rotational constants A, B, C (GHz): 2.46415, 1.73338, 1.14556
Dipole moment mu (Debye): 3.8617
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1022.1931
Zero-point vibrational energy (Hartree): 0.112885
Internal energy at 0 K (Hartree): -457.804979
Internal energy at 298.15 K (Hartree): -457.797706
Enthalpy at 298.15 K (Hartree): -457.796762
Free energy at 298.15 K (Hartree): -457.837115
Heat capacity at 298.15 K (cal/mol K): 27.736
Atomization energy at 0 K (kcal/mol): -1586.9526907481
Atomization energy at 298.15 K (kcal/mol): -1595.720874005
Atomization enthalpy at 298.15 K (kcal/mol): -1604.0177980031
Atomization free energy at 298.15 K (kcal/mol): -1484.093297995