Molecule SMILES: c1cncnc1
Rotational constants A, B, C (GHz): 6.30165, 6.09672, 3.09875
Dipole moment mu (Debye): 2.2031
Isotropic polarizability alpha (Bohr^3): 48.47
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 408.2875
Zero-point vibrational energy (Hartree): 0.076933
Internal energy at 0 K (Hartree): -264.261826
Internal energy at 298.15 K (Hartree): -264.257646
Enthalpy at 298.15 K (Hartree): -264.256702
Free energy at 298.15 K (Hartree): -264.289179
Heat capacity at 298.15 K (cal/mol K): 15.138
Atomization energy at 0 K (kcal/mol): -1070.482663316
Atomization energy at 298.15 K (kcal/mol): -1076.747713172
Atomization enthalpy at 298.15 K (kcal/mol): -1082.081539672
Atomization free energy at 298.15 K (kcal/mol): -1005.526069181