Molecule SMILES: CCC(NCC#N)C#C
Rotational constants A, B, C (GHz): 2.93499, 0.78473, 0.64108
Dipole moment mu (Debye): 4.383
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1707.8584
Zero-point vibrational energy (Hartree): 0.156995
Internal energy at 0 K (Hartree): -382.034827
Internal energy at 298.15 K (Hartree): -382.024359
Enthalpy at 298.15 K (Hartree): -382.023414
Free energy at 298.15 K (Hartree): -382.07124
Heat capacity at 298.15 K (cal/mol K): 36.862
Atomization energy at 0 K (kcal/mol): -1842.975735239
Atomization energy at 298.15 K (kcal/mol): -1853.2938657261
Atomization enthalpy at 298.15 K (kcal/mol): -1863.962146235
Atomization free energy at 298.15 K (kcal/mol): -1716.210132113