Molecule SMILES: c1cc(=O)[nH]cc1C=O
Rotational constants A, B, C (GHz): 5.14155, 1.02622, 0.85548
Dipole moment mu (Debye): 3.0762
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1237.095
Zero-point vibrational energy (Hartree): 0.103064
Internal energy at 0 K (Hartree): -436.774451
Internal energy at 298.15 K (Hartree): -436.767282
Enthalpy at 298.15 K (Hartree): -436.766338
Free energy at 298.15 K (Hartree): -436.80633
Heat capacity at 298.15 K (cal/mol K): 26.899
Atomization energy at 0 K (kcal/mol): -1555.867777415
Atomization energy at 298.15 K (kcal/mol): -1563.812668864
Atomization enthalpy at 298.15 K (kcal/mol): -1571.516596857
Atomization free energy at 298.15 K (kcal/mol): -1459.4805124881