Molecule SMILES: c1c(oc(=O)o1)C=O
Rotational constants A, B, C (GHz): 5.62468, 1.50253, 1.18577
Dipole moment mu (Debye): 4.6225
Isotropic polarizability alpha (Bohr^3): 52.96
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0855
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 889.3559
Zero-point vibrational energy (Hartree): 0.060056
Internal energy at 0 K (Hartree): -454.46467
Internal energy at 298.15 K (Hartree): -454.458458
Enthalpy at 298.15 K (Hartree): -454.457514
Free energy at 298.15 K (Hartree): -454.495506
Heat capacity at 298.15 K (cal/mol K): 21.741
Atomization energy at 0 K (kcal/mol): -1141.2631684801
Atomization energy at 298.15 K (kcal/mol): -1146.253120048
Atomization enthalpy at 298.15 K (kcal/mol): -1151.5856915301
Atomization free energy at 298.15 K (kcal/mol): -1073.201032304