Molecule SMILES: CCC(C)(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.22122, 1.27562, 1.02043
Dipole moment mu (Debye): 3.9465
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2946
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1305.636
Zero-point vibrational energy (Hartree): 0.192904
Internal energy at 0 K (Hartree): -367.222536
Internal energy at 298.15 K (Hartree): -367.212307
Enthalpy at 298.15 K (Hartree): -367.211362
Free energy at 298.15 K (Hartree): -367.257733
Heat capacity at 298.15 K (cal/mol K): 37.968
Atomization energy at 0 K (kcal/mol): -2109.02637355
Atomization energy at 298.15 K (kcal/mol): -2122.1607644291
Atomization enthalpy at 298.15 K (kcal/mol): -2134.608032953
Atomization free energy at 298.15 K (kcal/mol): -1961.749383741