Molecule SMILES: CCC1C(C)C1CC#N
Rotational constants A, B, C (GHz): 3.27368, 0.85433, 0.7813
Dipole moment mu (Debye): 4.1824
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1554.6239
Zero-point vibrational energy (Hartree): 0.193221
Internal energy at 0 K (Hartree): -367.224534
Internal energy at 298.15 K (Hartree): -367.214123
Enthalpy at 298.15 K (Hartree): -367.213179
Free energy at 298.15 K (Hartree): -367.260762
Heat capacity at 298.15 K (cal/mol K): 37.407
Atomization energy at 0 K (kcal/mol): -2110.2801365321
Atomization energy at 298.15 K (kcal/mol): -2123.3003207731
Atomization enthalpy at 298.15 K (kcal/mol): -2135.748216806
Atomization free energy at 298.15 K (kcal/mol): -1963.6501085021