Molecule SMILES: CC1CC1C1CC1C#N
Rotational constants A, B, C (GHz): 3.22746, 0.99066, 0.83199
Dipole moment mu (Debye): 4.2692
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1419.1944
Zero-point vibrational energy (Hartree): 0.170707
Internal energy at 0 K (Hartree): -366.006645
Internal energy at 298.15 K (Hartree): -365.997415
Enthalpy at 298.15 K (Hartree): -365.99647
Free energy at 298.15 K (Hartree): -366.041507
Heat capacity at 298.15 K (cal/mol K): 34.211
Atomization energy at 0 K (kcal/mol): -1973.8954479451
Atomization energy at 298.15 K (kcal/mol): -1985.8796148271
Atomization enthalpy at 298.15 K (kcal/mol): -1997.140891341
Atomization free energy at 298.15 K (kcal/mol): -1839.7792043931