Molecule SMILES: c1c(c(=O)[nH]c(n1)N)N
Rotational constants A, B, C (GHz): 3.29433, 1.40623, 0.98787
Dipole moment mu (Debye): 3.0507
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1121.4948
Zero-point vibrational energy (Hartree): 0.115887
Internal energy at 0 K (Hartree): -450.205918
Internal energy at 298.15 K (Hartree): -450.198082
Enthalpy at 298.15 K (Hartree): -450.197137
Free energy at 298.15 K (Hartree): -450.237855
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1516.795302021
Atomization energy at 298.15 K (kcal/mol): -1525.208942693
Atomization enthalpy at 298.15 K (kcal/mol): -1533.505239182
Atomization free energy at 298.15 K (kcal/mol): -1413.090654645