Molecule SMILES: c1[nH]c2c(n1)nn[nH]2
Rotational constants A, B, C (GHz): 5.64401, 2.31053, 1.6394
Dipole moment mu (Debye): 7.3658
Isotropic polarizability alpha (Bohr^3): 57.23
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 687.7787
Zero-point vibrational energy (Hartree): 0.076206
Internal energy at 0 K (Hartree): -389.752611
Internal energy at 298.15 K (Hartree): -389.747197
Enthalpy at 298.15 K (Hartree): -389.746253
Free energy at 298.15 K (Hartree): -389.781903
Heat capacity at 298.15 K (cal/mol K): 20.787
Atomization energy at 0 K (kcal/mol): -1124.603432039
Atomization energy at 298.15 K (kcal/mol): -1130.982061024
Atomization enthalpy at 298.15 K (kcal/mol): -1136.907628511
Atomization free energy at 298.15 K (kcal/mol): -1048.370501174