Molecule SMILES: C1C=CC(=O)C(=O)C1=O
Rotational constants A, B, C (GHz): 2.35149, 1.82995, 1.06483
Dipole moment mu (Debye): 5.594
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.1236
HOMO-LUMO gap (Hartree): 0.1228
Electronic spatial extent r2 (Bohr^2): 1035.2627
Zero-point vibrational energy (Hartree): 0.08831
Internal energy at 0 K (Hartree): -456.601432
Internal energy at 298.15 K (Hartree): -456.593791
Enthalpy at 298.15 K (Hartree): -456.592847
Free energy at 298.15 K (Hartree): -456.634609
Heat capacity at 298.15 K (cal/mol K): 27.371
Atomization energy at 0 K (kcal/mol): -1459.5677362391
Atomization energy at 298.15 K (kcal/mol): -1466.327890696
Atomization enthalpy at 298.15 K (kcal/mol): -1473.438822684
Atomization free energy at 298.15 K (kcal/mol): -1370.732542127