Molecule SMILES: C1c2c([nH]nn2)NC=N1
Rotational constants A, B, C (GHz): 3.86137, 1.64405, 1.16337
Dipole moment mu (Debye): 5.5135
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 959.1923
Zero-point vibrational energy (Hartree): 0.105275
Internal energy at 0 K (Hartree): -429.048502
Internal energy at 298.15 K (Hartree): -429.041905
Enthalpy at 298.15 K (Hartree): -429.040961
Free energy at 298.15 K (Hartree): -429.079567
Heat capacity at 298.15 K (cal/mol K): 25.425
Atomization energy at 0 K (kcal/mol): -1406.087026696
Atomization energy at 298.15 K (kcal/mol): -1414.389598275
Atomization enthalpy at 298.15 K (kcal/mol): -1422.093526268
Atomization free energy at 298.15 K (kcal/mol): -1308.468589111