Molecule SMILES: c1c(c(nc(=O)[nH]1)N)N
Rotational constants A, B, C (GHz): 3.21486, 1.42569, 0.9916
Dipole moment mu (Debye): 6.8978
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1114.0088
Zero-point vibrational energy (Hartree): 0.115869
Internal energy at 0 K (Hartree): -450.200591
Internal energy at 298.15 K (Hartree): -450.192741
Enthalpy at 298.15 K (Hartree): -450.191797
Free energy at 298.15 K (Hartree): -450.232735
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1513.452561578
Atomization energy at 298.15 K (kcal/mol): -1521.857417124
Atomization enthalpy at 298.15 K (kcal/mol): -1530.154341122
Atomization free energy at 298.15 K (kcal/mol): -1409.877808565