Molecule SMILES: c1(c([nH]c(=O)[nH]1)N)N
Rotational constants A, B, C (GHz): 3.66246, 1.81182, 1.22448
Dipole moment mu (Debye): 4.2733
Isotropic polarizability alpha (Bohr^3): 61
HOMO energy (Hartree): -0.1741
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 919.4747
Zero-point vibrational energy (Hartree): 0.109297
Internal energy at 0 K (Hartree): -412.086418
Internal energy at 298.15 K (Hartree): -412.07857
Enthalpy at 298.15 K (Hartree): -412.077626
Free energy at 298.15 K (Hartree): -412.118111
Heat capacity at 298.15 K (cal/mol K): 29.287
Atomization energy at 0 K (kcal/mol): -1345.656027469
Atomization energy at 298.15 K (kcal/mol): -1353.17295778
Atomization enthalpy at 298.15 K (kcal/mol): -1360.877513282
Atomization free energy at 298.15 K (kcal/mol): -1250.925386302