Molecule SMILES: CC(C)(C)C1CC1C#N
Rotational constants A, B, C (GHz): 2.45128, 1.2446, 1.06623
Dipole moment mu (Debye): 4.0845
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1260.7199
Zero-point vibrational energy (Hartree): 0.192668
Internal energy at 0 K (Hartree): -367.227399
Internal energy at 298.15 K (Hartree): -367.217368
Enthalpy at 298.15 K (Hartree): -367.216423
Free energy at 298.15 K (Hartree): -367.261785
Heat capacity at 298.15 K (cal/mol K): 38.229
Atomization energy at 0 K (kcal/mol): -2112.0779498171
Atomization energy at 298.15 K (kcal/mol): -2125.3365874781
Atomization enthalpy at 298.15 K (kcal/mol): -2137.783856002
Atomization free energy at 298.15 K (kcal/mol): -1964.292050209