Molecule SMILES: O=CCC(CC#N)C#C
Rotational constants A, B, C (GHz): 3.01651, 0.85039, 0.70719
Dipole moment mu (Debye): 2.6871
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1520.892
Zero-point vibrational energy (Hartree): 0.120962
Internal energy at 0 K (Hartree): -400.734522
Internal energy at 298.15 K (Hartree): -400.724706
Enthalpy at 298.15 K (Hartree): -400.723761
Free energy at 298.15 K (Hartree): -400.770575
Heat capacity at 298.15 K (cal/mol K): 33.64
Atomization energy at 0 K (kcal/mol): -1667.1452034031
Atomization energy at 298.15 K (kcal/mol): -1675.2068115261
Atomization enthalpy at 298.15 K (kcal/mol): -1684.09610402
Atomization free energy at 298.15 K (kcal/mol): -1560.2622229421