Molecule SMILES: C1C(=CC(=O)C1=O)C=O
Rotational constants A, B, C (GHz): 3.60989, 1.11586, 0.85685
Dipole moment mu (Debye): 3.0321
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.1302
HOMO-LUMO gap (Hartree): 0.1183
Electronic spatial extent r2 (Bohr^2): 1219.7193
Zero-point vibrational energy (Hartree): 0.087865
Internal energy at 0 K (Hartree): -456.610246
Internal energy at 298.15 K (Hartree): -456.602475
Enthalpy at 298.15 K (Hartree): -456.601531
Free energy at 298.15 K (Hartree): -456.643262
Heat capacity at 298.15 K (cal/mol K): 27.533
Atomization energy at 0 K (kcal/mol): -1465.0986005651
Atomization energy at 298.15 K (kcal/mol): -1471.777178852
Atomization enthalpy at 298.15 K (kcal/mol): -1478.88811084
Atomization free energy at 298.15 K (kcal/mol): -1376.162377504