Molecule SMILES: CNc1cccnc1
Rotational constants A, B, C (GHz): 5.08715, 1.55094, 1.20056
Dipole moment mu (Debye): 3.4201
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 982.0214
Zero-point vibrational energy (Hartree): 0.133448
Internal energy at 0 K (Hartree): -342.83746
Internal energy at 298.15 K (Hartree): -342.830341
Enthalpy at 298.15 K (Hartree): -342.829397
Free energy at 298.15 K (Hartree): -342.868732
Heat capacity at 298.15 K (cal/mol K): 26.868
Atomization energy at 0 K (kcal/mol): -1623.316837298
Atomization energy at 298.15 K (kcal/mol): -1633.070209685
Atomization enthalpy at 298.15 K (kcal/mol): -1641.960757197
Atomization free energy at 298.15 K (kcal/mol): -1515.82329058