Molecule SMILES: CC1(C)CCC(C1)C#N
Rotational constants A, B, C (GHz): 2.68949, 1.25183, 1.10512
Dipole moment mu (Debye): 3.9527
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.307
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 1224.2988
Zero-point vibrational energy (Hartree): 0.194998
Internal energy at 0 K (Hartree): -367.256985
Internal energy at 298.15 K (Hartree): -367.247717
Enthalpy at 298.15 K (Hartree): -367.246773
Free energy at 298.15 K (Hartree): -367.291078
Heat capacity at 298.15 K (cal/mol K): 35.715
Atomization energy at 0 K (kcal/mol): -2130.643431091
Atomization energy at 298.15 K (kcal/mol): -2144.3808581191
Atomization enthalpy at 298.15 K (kcal/mol): -2156.828754152
Atomization free energy at 298.15 K (kcal/mol): -1982.6736713461