Molecule SMILES: c1c([nH]c(=O)[nH]1)C(=O)N
Rotational constants A, B, C (GHz): 4.302, 1.08804, 0.86991
Dipole moment mu (Debye): 5.8291
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1223.1122
Zero-point vibrational energy (Hartree): 0.102796
Internal energy at 0 K (Hartree): -470.101514
Internal energy at 298.15 K (Hartree): -470.093479
Enthalpy at 298.15 K (Hartree): -470.092535
Free energy at 298.15 K (Hartree): -470.134383
Heat capacity at 298.15 K (cal/mol K): 29.944
Atomization energy at 0 K (kcal/mol): -1463.55179088
Atomization energy at 298.15 K (kcal/mol): -1470.9520045171
Atomization enthalpy at 298.15 K (kcal/mol): -1478.65593251
Atomization free energy at 298.15 K (kcal/mol): -1367.169546025