Molecule SMILES: c1c(cc(=O)[nH]c1N)N
Rotational constants A, B, C (GHz): 1.9646, 1.80388, 0.94208
Dipole moment mu (Debye): 5.7812
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.1871
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1178.0531
Zero-point vibrational energy (Hartree): 0.126829
Internal energy at 0 K (Hartree): -434.147516
Internal energy at 298.15 K (Hartree): -434.139358
Enthalpy at 298.15 K (Hartree): -434.138414
Free energy at 298.15 K (Hartree): -434.179698
Heat capacity at 298.15 K (cal/mol K): 32.357
Atomization energy at 0 K (kcal/mol): -1628.751692747
Atomization energy at 298.15 K (kcal/mol): -1637.8524557741
Atomization enthalpy at 298.15 K (kcal/mol): -1646.742375777
Atomization free energy at 298.15 K (kcal/mol): -1518.823411109