Molecule SMILES: ON=C1C=CCC1C#N
Rotational constants A, B, C (GHz): 2.19987, 1.54219, 0.96455
Dipole moment mu (Debye): 4.355
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1165.0799
Zero-point vibrational energy (Hartree): 0.113131
Internal energy at 0 K (Hartree): -416.794287
Internal energy at 298.15 K (Hartree): -416.786188
Enthalpy at 298.15 K (Hartree): -416.785244
Free energy at 298.15 K (Hartree): -416.827717
Heat capacity at 298.15 K (cal/mol K): 29.631
Atomization energy at 0 K (kcal/mol): -1556.044107444
Atomization energy at 298.15 K (kcal/mol): -1564.2939682671
Atomization enthalpy at 298.15 K (kcal/mol): -1572.590892265
Atomization free energy at 298.15 K (kcal/mol): -1453.8925448431