Molecule SMILES: c1cn2c(n[nH]c2n1)N
Rotational constants A, B, C (GHz): 3.53324, 1.76057, 1.17767
Dipole moment mu (Debye): 3.3149
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 955.9034
Zero-point vibrational energy (Hartree): 0.104945
Internal energy at 0 K (Hartree): -429.073346
Internal energy at 298.15 K (Hartree): -429.0663
Enthalpy at 298.15 K (Hartree): -429.065356
Free energy at 298.15 K (Hartree): -429.104604
Heat capacity at 298.15 K (cal/mol K): 27.038
Atomization energy at 0 K (kcal/mol): -1421.676860292
Atomization energy at 298.15 K (kcal/mol): -1429.69768033
Atomization enthalpy at 298.15 K (kcal/mol): -1437.401608323
Atomization free energy at 298.15 K (kcal/mol): -1324.179531944