Molecule SMILES: CCC(CC#N)C1CC1
Rotational constants A, B, C (GHz): 2.20322, 1.06582, 0.77757
Dipole moment mu (Debye): 4.1686
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2892
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1510.3806
Zero-point vibrational energy (Hartree): 0.193531
Internal energy at 0 K (Hartree): -367.225124
Internal energy at 298.15 K (Hartree): -367.215062
Enthalpy at 298.15 K (Hartree): -367.214118
Free energy at 298.15 K (Hartree): -367.260628
Heat capacity at 298.15 K (cal/mol K): 36.827
Atomization energy at 0 K (kcal/mol): -2110.650366842
Atomization energy at 298.15 K (kcal/mol): -2123.8895517241
Atomization enthalpy at 298.15 K (kcal/mol): -2136.337447757
Atomization free energy at 298.15 K (kcal/mol): -1963.5660222961