Molecule SMILES: CC1CC1CCC#N
Rotational constants A, B, C (GHz): 5.12967, 0.87433, 0.80264
Dipole moment mu (Debye): 4.2986
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1423.3073
Zero-point vibrational energy (Hartree): 0.165149
Internal energy at 0 K (Hartree): -327.937877
Internal energy at 298.15 K (Hartree): -327.928981
Enthalpy at 298.15 K (Hartree): -327.928036
Free energy at 298.15 K (Hartree): -327.972019
Heat capacity at 298.15 K (cal/mol K): 31.889
Atomization energy at 0 K (kcal/mol): -1834.5909599811
Atomization energy at 298.15 K (kcal/mol): -1845.8955346161
Atomization enthalpy at 298.15 K (kcal/mol): -1856.564442634
Atomization free energy at 298.15 K (kcal/mol): -1709.150028354