Molecule SMILES: c1c([nH]c(=O)[nH]c1=O)N
Rotational constants A, B, C (GHz): 2.03292, 1.87079, 0.97535
Dipole moment mu (Debye): 5.8424
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1108.54
Zero-point vibrational energy (Hartree): 0.10383
Internal energy at 0 K (Hartree): -470.113211
Internal energy at 298.15 K (Hartree): -470.105607
Enthalpy at 298.15 K (Hartree): -470.104662
Free energy at 298.15 K (Hartree): -470.145246
Heat capacity at 298.15 K (cal/mol K): 29.214
Atomization energy at 0 K (kcal/mol): -1470.891763653
Atomization energy at 298.15 K (kcal/mol): -1478.562433669
Atomization enthalpy at 298.15 K (kcal/mol): -1486.2657341531
Atomization free energy at 298.15 K (kcal/mol): -1373.986176292