Molecule SMILES: CC1(C)CCCC1C#N
Rotational constants A, B, C (GHz): 2.17628, 1.50621, 1.13702
Dipole moment mu (Debye): 4.1403
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.3034
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.3383
Electronic spatial extent r2 (Bohr^2): 1188.9317
Zero-point vibrational energy (Hartree): 0.194873
Internal energy at 0 K (Hartree): -367.258263
Internal energy at 298.15 K (Hartree): -367.248776
Enthalpy at 298.15 K (Hartree): -367.247832
Free energy at 298.15 K (Hartree): -367.292279
Heat capacity at 298.15 K (cal/mol K): 36.04
Atomization energy at 0 K (kcal/mol): -2131.4453875931
Atomization energy at 298.15 K (kcal/mol): -2145.0453901501
Atomization enthalpy at 298.15 K (kcal/mol): -2157.493286183
Atomization free energy at 298.15 K (kcal/mol): -1983.4273096551