Molecule SMILES: CC1(OCC11CN1)C#N
Rotational constants A, B, C (GHz): 2.20212, 1.58039, 1.37467
Dipole moment mu (Debye): 4.1747
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1038.5223
Zero-point vibrational energy (Hartree): 0.134993
Internal energy at 0 K (Hartree): -417.970229
Internal energy at 298.15 K (Hartree): -417.961611
Enthalpy at 298.15 K (Hartree): -417.960667
Free energy at 298.15 K (Hartree): -418.003548
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -1666.1066760081
Atomization energy at 298.15 K (kcal/mol): -1675.8079651481
Atomization enthalpy at 298.15 K (kcal/mol): -1685.290881156
Atomization free energy at 298.15 K (kcal/mol): -1550.5144981361