Molecule SMILES: c1conc1C(=O)C=O
Rotational constants A, B, C (GHz): 4.54181, 1.06486, 0.86261
Dipole moment mu (Debye): 4.3721
Isotropic polarizability alpha (Bohr^3): 62.86
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.1115
HOMO-LUMO gap (Hartree): 0.1475
Electronic spatial extent r2 (Bohr^2): 1204.736
Zero-point vibrational energy (Hartree): 0.076484
Internal energy at 0 K (Hartree): -472.62062
Internal energy at 298.15 K (Hartree): -472.61308
Enthalpy at 298.15 K (Hartree): -472.612136
Free energy at 298.15 K (Hartree): -472.653921
Heat capacity at 298.15 K (cal/mol K): 25.862
Atomization energy at 0 K (kcal/mol): -1323.004207587
Atomization energy at 298.15 K (kcal/mol): -1328.9385602
Atomization enthalpy at 298.15 K (kcal/mol): -1335.4564961831
Atomization free energy at 298.15 K (kcal/mol): -1240.624198558