Molecule SMILES: c1[nH]c2c(onc2n1)N
Rotational constants A, B, C (GHz): 3.66535, 1.64526, 1.13757
Dipole moment mu (Debye): 6.9627
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 969.1568
Zero-point vibrational energy (Hartree): 0.092203
Internal energy at 0 K (Hartree): -448.916114
Internal energy at 298.15 K (Hartree): -448.909152
Enthalpy at 298.15 K (Hartree): -448.908208
Free energy at 298.15 K (Hartree): -448.947357
Heat capacity at 298.15 K (cal/mol K): 26.402
Atomization energy at 0 K (kcal/mol): -1335.283303699
Atomization energy at 298.15 K (kcal/mol): -1342.468281749
Atomization enthalpy at 298.15 K (kcal/mol): -1349.579213737
Atomization free energy at 298.15 K (kcal/mol): -1244.514126849