Molecule SMILES: CC(CNCC#C)C#N
Rotational constants A, B, C (GHz): 5.11725, 0.59778, 0.55713
Dipole moment mu (Debye): 3.5883
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1921.1987
Zero-point vibrational energy (Hartree): 0.157334
Internal energy at 0 K (Hartree): -382.039662
Internal energy at 298.15 K (Hartree): -382.02924
Enthalpy at 298.15 K (Hartree): -382.028296
Free energy at 298.15 K (Hartree): -382.076045
Heat capacity at 298.15 K (cal/mol K): 36.571
Atomization energy at 0 K (kcal/mol): -1846.0097412541
Atomization energy at 298.15 K (kcal/mol): -1856.3567371551
Atomization enthalpy at 298.15 K (kcal/mol): -1867.025645173
Atomization free energy at 298.15 K (kcal/mol): -1719.2253128581