Molecule SMILES: c1c([nH]c(nc1=O)N)N
Rotational constants A, B, C (GHz): 2.00786, 1.86744, 0.97081
Dipole moment mu (Debye): 8.3063
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1135.9123
Zero-point vibrational energy (Hartree): 0.115514
Internal energy at 0 K (Hartree): -450.195473
Internal energy at 298.15 K (Hartree): -450.187538
Enthalpy at 298.15 K (Hartree): -450.186594
Free energy at 298.15 K (Hartree): -450.227642
Heat capacity at 298.15 K (cal/mol K): 30.854
Atomization energy at 0 K (kcal/mol): -1510.240970516
Atomization energy at 298.15 K (kcal/mol): -1518.592487797
Atomization enthalpy at 298.15 K (kcal/mol): -1526.889411795
Atomization free energy at 298.15 K (kcal/mol): -1406.681905228