Molecule SMILES: CC(CC#N)C1CC1C
Rotational constants A, B, C (GHz): 2.76937, 0.93547, 0.77183
Dipole moment mu (Debye): 4.2187
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1531.8944
Zero-point vibrational energy (Hartree): 0.193108
Internal energy at 0 K (Hartree): -367.227726
Internal energy at 298.15 K (Hartree): -367.217511
Enthalpy at 298.15 K (Hartree): -367.216567
Free energy at 298.15 K (Hartree): -367.263309
Heat capacity at 298.15 K (cal/mol K): 37.438
Atomization energy at 0 K (kcal/mol): -2112.28314526
Atomization energy at 298.15 K (kcal/mol): -2125.4263212651
Atomization enthalpy at 298.15 K (kcal/mol): -2137.874217298
Atomization free energy at 298.15 K (kcal/mol): -1965.248373925