Molecule SMILES: OC1(CC(=O)C=C1)C=O
Rotational constants A, B, C (GHz): 3.48572, 1.11927, 1.07542
Dipole moment mu (Debye): 1.7969
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0724
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1132.613
Zero-point vibrational energy (Hartree): 0.111155
Internal energy at 0 K (Hartree): -457.80276
Internal energy at 298.15 K (Hartree): -457.794765
Enthalpy at 298.15 K (Hartree): -457.793821
Free energy at 298.15 K (Hartree): -457.83572
Heat capacity at 298.15 K (cal/mol K): 29.838
Atomization energy at 0 K (kcal/mol): -1585.5602482771
Atomization energy at 298.15 K (kcal/mol): -1593.875370036
Atomization enthalpy at 298.15 K (kcal/mol): -1602.172294034
Atomization free energy at 298.15 K (kcal/mol): -1483.21792294