Molecule SMILES: CCC1CCC1(C)C#N
Rotational constants A, B, C (GHz): 2.32002, 1.12709, 1.00139
Dipole moment mu (Debye): 4.1675
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2944
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1353.7927
Zero-point vibrational energy (Hartree): 0.193713
Internal energy at 0 K (Hartree): -367.232768
Internal energy at 298.15 K (Hartree): -367.222882
Enthalpy at 298.15 K (Hartree): -367.221938
Free energy at 298.15 K (Hartree): -367.267376
Heat capacity at 298.15 K (cal/mol K): 36.889
Atomization energy at 0 K (kcal/mol): -2115.4470456381
Atomization energy at 298.15 K (kcal/mol): -2128.7966721041
Atomization enthalpy at 298.15 K (kcal/mol): -2141.244568137
Atomization free energy at 298.15 K (kcal/mol): -1967.8004530281