Molecule SMILES: CC(C)(CC1CC1)C#N
Rotational constants A, B, C (GHz): 2.99503, 0.92273, 0.88419
Dipole moment mu (Debye): 4.1845
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1450.6921
Zero-point vibrational energy (Hartree): 0.193011
Internal energy at 0 K (Hartree): -367.224294
Internal energy at 298.15 K (Hartree): -367.214186
Enthalpy at 298.15 K (Hartree): -367.213241
Free energy at 298.15 K (Hartree): -367.259259
Heat capacity at 298.15 K (cal/mol K): 37.8
Atomization energy at 0 K (kcal/mol): -2110.129534372
Atomization energy at 298.15 K (kcal/mol): -2123.3398538401
Atomization enthalpy at 298.15 K (kcal/mol): -2135.787122364
Atomization free energy at 298.15 K (kcal/mol): -1962.7069624751