Molecule SMILES: c1c(non1)OCC#N
Rotational constants A, B, C (GHz): 7.85536, 0.79025, 0.72126
Dipole moment mu (Debye): 0.7621
Isotropic polarizability alpha (Bohr^3): 61.62
HOMO energy (Hartree): -0.2946
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1406.6408
Zero-point vibrational energy (Hartree): 0.077293
Internal energy at 0 K (Hartree): -468.753192
Internal energy at 298.15 K (Hartree): -468.745721
Enthalpy at 298.15 K (Hartree): -468.744776
Free energy at 298.15 K (Hartree): -468.786413
Heat capacity at 298.15 K (cal/mol K): 25.706
Atomization energy at 0 K (kcal/mol): -1245.319220896
Atomization energy at 298.15 K (kcal/mol): -1251.296244121
Atomization enthalpy at 298.15 K (kcal/mol): -1257.813552595
Atomization free energy at 298.15 K (kcal/mol): -1162.528820981