Molecule SMILES: C(=Nc1n[nH]nn1)N
Rotational constants A, B, C (GHz): 8.58585, 1.21462, 1.06416
Dipole moment mu (Debye): 2.4706
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1014.7019
Zero-point vibrational energy (Hartree): 0.085974
Internal energy at 0 K (Hartree): -407.013706
Internal energy at 298.15 K (Hartree): -407.006506
Enthalpy at 298.15 K (Hartree): -407.005562
Free energy at 298.15 K (Hartree): -407.046051
Heat capacity at 298.15 K (cal/mol K): 24.46
Atomization energy at 0 K (kcal/mol): -1139.496103136
Atomization energy at 298.15 K (kcal/mol): -1145.641926282
Atomization enthalpy at 298.15 K (kcal/mol): -1152.160489774
Atomization free energy at 298.15 K (kcal/mol): -1058.185369443