Molecule SMILES: OC1C=CCC(=O)C1O
Rotational constants A, B, C (GHz): 2.09207, 1.8633, 1.23964
Dipole moment mu (Debye): 3.7292
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1031.6644
Zero-point vibrational energy (Hartree): 0.135417
Internal energy at 0 K (Hartree): -458.985004
Internal energy at 298.15 K (Hartree): -458.97638
Enthalpy at 298.15 K (Hartree): -458.975436
Free energy at 298.15 K (Hartree): -459.018483
Heat capacity at 298.15 K (cal/mol K): 32.173
Atomization energy at 0 K (kcal/mol): -1699.5773785591
Atomization energy at 298.15 K (kcal/mol): -1709.2749026451
Atomization enthalpy at 298.15 K (kcal/mol): -1718.7578186531
Atomization free energy at 298.15 K (kcal/mol): -1584.189768621