Molecule SMILES: CCC1(CC1)C(C)C#N
Rotational constants A, B, C (GHz): 2.2721, 1.25886, 1.03282
Dipole moment mu (Debye): 3.998
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1293.1068
Zero-point vibrational energy (Hartree): 0.193078
Internal energy at 0 K (Hartree): -367.226005
Internal energy at 298.15 K (Hartree): -367.215867
Enthalpy at 298.15 K (Hartree): -367.214923
Free energy at 298.15 K (Hartree): -367.261132
Heat capacity at 298.15 K (cal/mol K): 37.683
Atomization energy at 0 K (kcal/mol): -2111.203202271
Atomization energy at 298.15 K (kcal/mol): -2124.3946964691
Atomization enthalpy at 298.15 K (kcal/mol): -2136.842592502
Atomization free energy at 298.15 K (kcal/mol): -1963.882286832