Molecule SMILES: C1C(=O)C=C(C1=O)C=O
Rotational constants A, B, C (GHz): 3.40545, 1.21747, 0.90184
Dipole moment mu (Debye): 2.4425
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.1255
HOMO-LUMO gap (Hartree): 0.1283
Electronic spatial extent r2 (Bohr^2): 1171.2716
Zero-point vibrational energy (Hartree): 0.087545
Internal energy at 0 K (Hartree): -456.616432
Internal energy at 298.15 K (Hartree): -456.608529
Enthalpy at 298.15 K (Hartree): -456.607584
Free energy at 298.15 K (Hartree): -456.649971
Heat capacity at 298.15 K (cal/mol K): 27.653
Atomization energy at 0 K (kcal/mol): -1468.9803712391
Atomization energy at 298.15 K (kcal/mol): -1475.576118338
Atomization enthalpy at 298.15 K (kcal/mol): -1482.686422817
Atomization free energy at 298.15 K (kcal/mol): -1380.372335385