Molecule SMILES: c1cnnn2c1cnc2
Rotational constants A, B, C (GHz): 4.18979, 1.74676, 1.2328
Dipole moment mu (Debye): 2.7526
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0826
HOMO-LUMO gap (Hartree): 0.1467
Electronic spatial extent r2 (Bohr^2): 906.3343
Zero-point vibrational energy (Hartree): 0.09303
Internal energy at 0 K (Hartree): -411.797278
Internal energy at 298.15 K (Hartree): -411.791484
Enthalpy at 298.15 K (Hartree): -411.79054
Free energy at 298.15 K (Hartree): -411.827384
Heat capacity at 298.15 K (cal/mol K): 23.014
Atomization energy at 0 K (kcal/mol): -1397.388496938
Atomization energy at 298.15 K (kcal/mol): -1405.3070330091
Atomization enthalpy at 298.15 K (kcal/mol): -1412.417964997
Atomization free energy at 298.15 K (kcal/mol): -1306.161866027