Molecule SMILES: OC1C(=O)CC=CC1=O
Rotational constants A, B, C (GHz): 2.32083, 1.63302, 1.28002
Dipole moment mu (Debye): 3.072
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1009.9787
Zero-point vibrational energy (Hartree): 0.11218
Internal energy at 0 K (Hartree): -457.80036
Internal energy at 298.15 K (Hartree): -457.792347
Enthalpy at 298.15 K (Hartree): -457.791402
Free energy at 298.15 K (Hartree): -457.833278
Heat capacity at 298.15 K (cal/mol K): 29.574
Atomization energy at 0 K (kcal/mol): -1584.0542266771
Atomization energy at 298.15 K (kcal/mol): -1592.3580532741
Atomization enthalpy at 298.15 K (kcal/mol): -1600.654349763
Atomization free energy at 298.15 K (kcal/mol): -1481.685545962