Molecule SMILES: c1c(c(=O)[nH]c(=O)[nH]1)N
Rotational constants A, B, C (GHz): 3.2882, 1.4152, 0.99063
Dipole moment mu (Debye): 4.0603
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1094.7048
Zero-point vibrational energy (Hartree): 0.104031
Internal energy at 0 K (Hartree): -470.104416
Internal energy at 298.15 K (Hartree): -470.096826
Enthalpy at 298.15 K (Hartree): -470.095882
Free energy at 298.15 K (Hartree): -470.136367
Heat capacity at 298.15 K (cal/mol K): 29.078
Atomization energy at 0 K (kcal/mol): -1465.372821998
Atomization energy at 298.15 K (kcal/mol): -1473.05227714
Atomization enthalpy at 298.15 K (kcal/mol): -1480.756205133
Atomization free energy at 298.15 K (kcal/mol): -1368.414523881