Molecule SMILES: C1c2c(nn[nH]2)N=CN1
Rotational constants A, B, C (GHz): 3.81806, 1.67675, 1.1736
Dipole moment mu (Debye): 7.6679
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 954.1588
Zero-point vibrational energy (Hartree): 0.105735
Internal energy at 0 K (Hartree): -429.053231
Internal energy at 298.15 K (Hartree): -429.04666
Enthalpy at 298.15 K (Hartree): -429.045716
Free energy at 298.15 K (Hartree): -429.084434
Heat capacity at 298.15 K (cal/mol K): 24.947
Atomization energy at 0 K (kcal/mol): -1409.054516757
Atomization energy at 298.15 K (kcal/mol): -1417.37340357
Atomization enthalpy at 298.15 K (kcal/mol): -1425.077331563
Atomization free energy at 298.15 K (kcal/mol): -1311.522675414