Molecule SMILES: c1c(c(c(=O)[nH]n1)N)N
Rotational constants A, B, C (GHz): 2.36419, 1.90063, 1.05682
Dipole moment mu (Debye): 3.7838
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1052.7271
Zero-point vibrational energy (Hartree): 0.116193
Internal energy at 0 K (Hartree): -450.174563
Internal energy at 298.15 K (Hartree): -450.166831
Enthalpy at 298.15 K (Hartree): -450.165887
Free energy at 298.15 K (Hartree): -450.206402
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1497.119757326
Atomization energy at 298.15 K (kcal/mol): -1505.598658934
Atomization enthalpy at 298.15 K (kcal/mol): -1513.895582932
Atomization free energy at 298.15 K (kcal/mol): -1393.353614068