Molecule SMILES: CC(C#N)C12CN1CC2
Rotational constants A, B, C (GHz): 2.88919, 1.31797, 1.04468
Dipole moment mu (Debye): 5.0944
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1186.667
Zero-point vibrational energy (Hartree): 0.159594
Internal energy at 0 K (Hartree): -382.042639
Internal energy at 298.15 K (Hartree): -382.033946
Enthalpy at 298.15 K (Hartree): -382.033002
Free energy at 298.15 K (Hartree): -382.076187
Heat capacity at 298.15 K (cal/mol K): 32.554
Atomization energy at 0 K (kcal/mol): -1847.877835547
Atomization energy at 298.15 K (kcal/mol): -1859.3097945091
Atomization enthalpy at 298.15 K (kcal/mol): -1869.978702527
Atomization free energy at 298.15 K (kcal/mol): -1719.314419136