Molecule SMILES: c1[nH]c2nnc(n2n1)N
Rotational constants A, B, C (GHz): 3.55247, 1.79511, 1.19467
Dipole moment mu (Debye): 4.7095
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 931.0369
Zero-point vibrational energy (Hartree): 0.093228
Internal energy at 0 K (Hartree): -445.101766
Internal energy at 298.15 K (Hartree): -445.095026
Enthalpy at 298.15 K (Hartree): -445.094082
Free energy at 298.15 K (Hartree): -445.132723
Heat capacity at 298.15 K (cal/mol K): 25.798
Atomization energy at 0 K (kcal/mol): -1290.906494728
Atomization energy at 298.15 K (kcal/mol): -1298.230152267
Atomization enthalpy at 298.15 K (kcal/mol): -1305.341084255
Atomization free energy at 298.15 K (kcal/mol): -1199.597660138