Molecule SMILES: c1(c([nH]nnc1=O)N)N
Rotational constants A, B, C (GHz): 2.38857, 1.92697, 1.07181
Dipole moment mu (Debye): 7.5802
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1597
Electronic spatial extent r2 (Bohr^2): 1026.8764
Zero-point vibrational energy (Hartree): 0.10277
Internal energy at 0 K (Hartree): -466.179502
Internal energy at 298.15 K (Hartree): -466.171551
Enthalpy at 298.15 K (Hartree): -466.170607
Free energy at 298.15 K (Hartree): -466.211705
Heat capacity at 298.15 K (cal/mol K): 30.057
Atomization energy at 0 K (kcal/mol): -1351.614852933
Atomization energy at 298.15 K (kcal/mol): -1359.067149817
Atomization enthalpy at 298.15 K (kcal/mol): -1366.77107781
Atomization free energy at 298.15 K (kcal/mol): -1254.454496918