Molecule SMILES: c1cn2cn[nH]c2n1
Rotational constants A, B, C (GHz): 5.63447, 2.33202, 1.64937
Dipole moment mu (Debye): 1.8035
Isotropic polarizability alpha (Bohr^3): 60.56
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 699.8823
Zero-point vibrational energy (Hartree): 0.088352
Internal energy at 0 K (Hartree): -373.725805
Internal energy at 298.15 K (Hartree): -373.720385
Enthalpy at 298.15 K (Hartree): -373.719441
Free energy at 298.15 K (Hartree): -373.755095
Heat capacity at 298.15 K (cal/mol K): 21.1
Atomization energy at 0 K (kcal/mol): -1256.386597129
Atomization energy at 298.15 K (kcal/mol): -1263.650641313
Atomization enthalpy at 298.15 K (kcal/mol): -1270.169204805
Atomization free energy at 298.15 K (kcal/mol): -1173.775037279