Molecule SMILES: CC1CCCC(C1)C#N
Rotational constants A, B, C (GHz): 2.27013, 1.32089, 1.06716
Dipole moment mu (Debye): 3.869
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.3035
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.3424
Electronic spatial extent r2 (Bohr^2): 1256.216
Zero-point vibrational energy (Hartree): 0.196515
Internal energy at 0 K (Hartree): -367.264392
Internal energy at 298.15 K (Hartree): -367.255548
Enthalpy at 298.15 K (Hartree): -367.254603
Free energy at 298.15 K (Hartree): -367.297678
Heat capacity at 298.15 K (cal/mol K): 34.355
Atomization energy at 0 K (kcal/mol): -2135.291390254
Atomization energy at 298.15 K (kcal/mol): -2149.2948810981
Atomization enthalpy at 298.15 K (kcal/mol): -2161.742149622
Atomization free energy at 298.15 K (kcal/mol): -1986.8152307461