Molecule SMILES: Cn1c(=O)[nH]c(=O)cn1
Rotational constants A, B, C (GHz): 3.3071, 1.4653, 1.0219
Dipole moment mu (Debye): 2.1991
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0682
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1078.2275
Zero-point vibrational energy (Hartree): 0.102393
Internal energy at 0 K (Hartree): -470.070975
Internal energy at 298.15 K (Hartree): -470.063194
Enthalpy at 298.15 K (Hartree): -470.06225
Free energy at 298.15 K (Hartree): -470.103928
Heat capacity at 298.15 K (cal/mol K): 27.915
Atomization energy at 0 K (kcal/mol): -1444.388293529
Atomization energy at 298.15 K (kcal/mol): -1451.947894452
Atomization enthalpy at 298.15 K (kcal/mol): -1459.651822445
Atomization free energy at 298.15 K (kcal/mol): -1348.05875943