Molecule SMILES: CC1CCCN1CC#N
Rotational constants A, B, C (GHz): 2.39816, 1.27745, 1.01972
Dipole moment mu (Debye): 3.3343
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1261.9823
Zero-point vibrational energy (Hartree): 0.183773
Internal energy at 0 K (Hartree): -383.292343
Internal energy at 298.15 K (Hartree): -383.282955
Enthalpy at 298.15 K (Hartree): -383.282011
Free energy at 298.15 K (Hartree): -383.327674
Heat capacity at 298.15 K (cal/mol K): 34.098
Atomization energy at 0 K (kcal/mol): -2004.2267229691
Atomization energy at 298.15 K (kcal/mol): -2016.9996686641
Atomization enthalpy at 298.15 K (kcal/mol): -2028.854568692
Atomization free energy at 298.15 K (kcal/mol): -1863.4111933331