Molecule SMILES: OC1(CC=CC1=O)C=O
Rotational constants A, B, C (GHz): 2.52144, 1.56194, 1.27771
Dipole moment mu (Debye): 4.6619
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1009.0381
Zero-point vibrational energy (Hartree): 0.111129
Internal energy at 0 K (Hartree): -457.799821
Internal energy at 298.15 K (Hartree): -457.791689
Enthalpy at 298.15 K (Hartree): -457.790745
Free energy at 298.15 K (Hartree): -457.832923
Heat capacity at 298.15 K (cal/mol K): 29.907
Atomization energy at 0 K (kcal/mol): -1583.7159993261
Atomization energy at 298.15 K (kcal/mol): -1591.9451523521
Atomization enthalpy at 298.15 K (kcal/mol): -1600.24207635
Atomization free energy at 298.15 K (kcal/mol): -1481.462780267