Molecule SMILES: C1CC1CCCCC#N
Rotational constants A, B, C (GHz): 7.62645, 0.46084, 0.45253
Dipole moment mu (Debye): 4.2591
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 2381.0077
Zero-point vibrational energy (Hartree): 0.193879
Internal energy at 0 K (Hartree): -367.225056
Internal energy at 298.15 K (Hartree): -367.214913
Enthalpy at 298.15 K (Hartree): -367.213969
Free energy at 298.15 K (Hartree): -367.261643
Heat capacity at 298.15 K (cal/mol K): 36.133
Atomization energy at 0 K (kcal/mol): -2110.60769623
Atomization energy at 298.15 K (kcal/mol): -2123.7960528831
Atomization enthalpy at 298.15 K (kcal/mol): -2136.243948916
Atomization free energy at 298.15 K (kcal/mol): -1964.202943931