Molecule SMILES: O=CC(CC#C)CC#N
Rotational constants A, B, C (GHz): 3.24534, 0.91042, 0.75781
Dipole moment mu (Debye): 5.2317
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1438.554
Zero-point vibrational energy (Hartree): 0.120726
Internal energy at 0 K (Hartree): -400.733299
Internal energy at 298.15 K (Hartree): -400.723416
Enthalpy at 298.15 K (Hartree): -400.722472
Free energy at 298.15 K (Hartree): -400.76956
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1666.3777598961
Atomization energy at 298.15 K (kcal/mol): -1674.3973249161
Atomization enthalpy at 298.15 K (kcal/mol): -1683.287244919
Atomization free energy at 298.15 K (kcal/mol): -1559.625301307