Molecule SMILES: CC1CCC(C1)C#N
Rotational constants A, B, C (GHz): 4.54087, 1.24755, 1.06286
Dipole moment mu (Debye): 4.3003
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.3071
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.3452
Electronic spatial extent r2 (Bohr^2): 1133.947
Zero-point vibrational energy (Hartree): 0.167206
Internal energy at 0 K (Hartree): -327.968826
Internal energy at 298.15 K (Hartree): -327.96073
Enthalpy at 298.15 K (Hartree): -327.959786
Free energy at 298.15 K (Hartree): -328.002383
Heat capacity at 298.15 K (cal/mol K): 30.036
Atomization energy at 0 K (kcal/mol): -1854.011736022
Atomization energy at 298.15 K (kcal/mol): -1865.8183178571
Atomization enthalpy at 298.15 K (kcal/mol): -1876.487853384
Atomization free energy at 298.15 K (kcal/mol): -1728.2037116301