Molecule SMILES: ON=C1COC(C1)C#C
Rotational constants A, B, C (GHz): 3.08978, 1.08127, 1.02334
Dipole moment mu (Debye): 0.9952
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1211.8192
Zero-point vibrational energy (Hartree): 0.122774
Internal energy at 0 K (Hartree): -437.807216
Internal energy at 298.15 K (Hartree): -437.79867
Enthalpy at 298.15 K (Hartree): -437.797726
Free energy at 298.15 K (Hartree): -437.840761
Heat capacity at 298.15 K (cal/mol K): 31.817
Atomization energy at 0 K (kcal/mol): -1576.085489886
Atomization energy at 298.15 K (kcal/mol): -1584.94340693
Atomization enthalpy at 298.15 K (kcal/mol): -1593.833326933
Atomization free energy at 298.15 K (kcal/mol): -1467.372693181