Molecule SMILES: CC1CCCC1(C)C#N
Rotational constants A, B, C (GHz): 2.17818, 1.46637, 1.16869
Dipole moment mu (Debye): 4.1504
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.3013
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.344
Electronic spatial extent r2 (Bohr^2): 1188.643
Zero-point vibrational energy (Hartree): 0.195106
Internal energy at 0 K (Hartree): -367.256832
Internal energy at 298.15 K (Hartree): -367.24735
Enthalpy at 298.15 K (Hartree): -367.246406
Free energy at 298.15 K (Hartree): -367.290677
Heat capacity at 298.15 K (cal/mol K): 36.059
Atomization energy at 0 K (kcal/mol): -2130.547422214
Atomization energy at 298.15 K (kcal/mol): -2144.1505623161
Atomization enthalpy at 298.15 K (kcal/mol): -2156.598458349
Atomization free energy at 298.15 K (kcal/mol): -1982.4220402371