Molecule SMILES: CCC1CCC(C1)C#N
Rotational constants A, B, C (GHz): 4.35238, 0.80291, 0.72439
Dipole moment mu (Debye): 4.3834
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.3054
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.3449
Electronic spatial extent r2 (Bohr^2): 1606.4825
Zero-point vibrational energy (Hartree): 0.195675
Internal energy at 0 K (Hartree): -367.25659
Internal energy at 298.15 K (Hartree): -367.247155
Enthalpy at 298.15 K (Hartree): -367.24621
Free energy at 298.15 K (Hartree): -367.292033
Heat capacity at 298.15 K (cal/mol K): 34.918
Atomization energy at 0 K (kcal/mol): -2130.3955650361
Atomization energy at 298.15 K (kcal/mol): -2144.0281980611
Atomization enthalpy at 298.15 K (kcal/mol): -2156.475466585
Atomization free energy at 298.15 K (kcal/mol): -1983.2729424411