Molecule SMILES: c1c(non1)C#N
Rotational constants A, B, C (GHz): 9.95365, 2.01097, 1.67297
Dipole moment mu (Debye): 2.2847
Isotropic polarizability alpha (Bohr^3): 47.28
HOMO energy (Hartree): -0.3307
LUMO energy (Hartree): -0.0952
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 640.0362
Zero-point vibrational energy (Hartree): 0.044413
Internal energy at 0 K (Hartree): -354.254979
Internal energy at 298.15 K (Hartree): -354.249909
Enthalpy at 298.15 K (Hartree): -354.248964
Free energy at 298.15 K (Hartree): -354.284007
Heat capacity at 298.15 K (cal/mol K): 17.407
Atomization energy at 0 K (kcal/mol): -877.400654052
Atomization energy at 298.15 K (kcal/mol): -881.329487901
Atomization enthalpy at 298.15 K (kcal/mol): -885.476067373
Atomization free energy at 298.15 K (kcal/mol): -823.860331154