Molecule SMILES: OC1C(C=O)C=CC1=O
Rotational constants A, B, C (GHz): 2.62747, 1.49106, 1.14955
Dipole moment mu (Debye): 3.1409
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1049.9402
Zero-point vibrational energy (Hartree): 0.111703
Internal energy at 0 K (Hartree): -457.794662
Internal energy at 298.15 K (Hartree): -457.786566
Enthalpy at 298.15 K (Hartree): -457.785621
Free energy at 298.15 K (Hartree): -457.828138
Heat capacity at 298.15 K (cal/mol K): 29.303
Atomization energy at 0 K (kcal/mol): -1580.4786803951
Atomization energy at 298.15 K (kcal/mol): -1588.730423745
Atomization enthalpy at 298.15 K (kcal/mol): -1597.026720234
Atomization free energy at 298.15 K (kcal/mol): -1478.460149702