Molecule SMILES: CNc1ccon1
Rotational constants A, B, C (GHz): 7.68896, 1.98786, 1.61388
Dipole moment mu (Debye): 3.2565
Isotropic polarizability alpha (Bohr^3): 56
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 735.8439
Zero-point vibrational energy (Hartree): 0.103118
Internal energy at 0 K (Hartree): -340.622406
Internal energy at 298.15 K (Hartree): -340.616019
Enthalpy at 298.15 K (Hartree): -340.615075
Free energy at 298.15 K (Hartree): -340.652921
Heat capacity at 298.15 K (cal/mol K): 22.767
Atomization energy at 0 K (kcal/mol): -1255.883334911
Atomization energy at 298.15 K (kcal/mol): -1263.429130636
Atomization enthalpy at 298.15 K (kcal/mol): -1270.541317642
Atomization free energy at 298.15 K (kcal/mol): -1170.156820385