Molecule SMILES: c1c(con1)CC#N
Rotational constants A, B, C (GHz): 5.93381, 1.25748, 1.12928
Dipole moment mu (Debye): 3.8542
Isotropic polarizability alpha (Bohr^3): 59.34
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 980.9715
Zero-point vibrational energy (Hartree): 0.084983
Internal energy at 0 K (Hartree): -377.524405
Internal energy at 298.15 K (Hartree): -377.517745
Enthalpy at 298.15 K (Hartree): -377.5168
Free energy at 298.15 K (Hartree): -377.556575
Heat capacity at 298.15 K (cal/mol K): 23.225
Atomization energy at 0 K (kcal/mol): -1290.881394368
Atomization energy at 298.15 K (kcal/mol): -1297.367954901
Atomization enthalpy at 298.15 K (kcal/mol): -1303.885890884
Atomization free energy at 298.15 K (kcal/mol): -1210.437250604