Molecule SMILES: O=C1OCC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.98983, 1.03107, 0.88388
Dipole moment mu (Debye): 4.3297
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1235.9081
Zero-point vibrational energy (Hartree): 0.112597
Internal energy at 0 K (Hartree): -420.630988
Internal energy at 298.15 K (Hartree): -420.623154
Enthalpy at 298.15 K (Hartree): -420.62221
Free energy at 298.15 K (Hartree): -420.663589
Heat capacity at 298.15 K (cal/mol K): 29.39
Atomization energy at 0 K (kcal/mol): -1614.4476250921
Atomization energy at 298.15 K (kcal/mol): -1622.864403309
Atomization enthalpy at 298.15 K (kcal/mol): -1631.161327307
Atomization free energy at 298.15 K (kcal/mol): -1512.136047696