Molecule SMILES: C1C=Cc2c(non2)N1
Rotational constants A, B, C (GHz): 3.76179, 1.63834, 1.15326
Dipole moment mu (Debye): 5.5665
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 974.6955
Zero-point vibrational energy (Hartree): 0.103964
Internal energy at 0 K (Hartree): -432.8377
Internal energy at 298.15 K (Hartree): -432.831158
Enthalpy at 298.15 K (Hartree): -432.830214
Free energy at 298.15 K (Hartree): -432.868753
Heat capacity at 298.15 K (cal/mol K): 25.384
Atomization energy at 0 K (kcal/mol): -1434.681984317
Atomization energy at 298.15 K (kcal/mol): -1443.0196964
Atomization enthalpy at 298.15 K (kcal/mol): -1450.723624393
Atomization free energy at 298.15 K (kcal/mol): -1337.41620679