Molecule SMILES: COCCC(OC)C#C
Rotational constants A, B, C (GHz): 3.02458, 0.7321, 0.60858
Dipole moment mu (Debye): 1.4745
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1852.2145
Zero-point vibrational energy (Hartree): 0.178352
Internal energy at 0 K (Hartree): -424.166054
Internal energy at 298.15 K (Hartree): -424.154822
Enthalpy at 298.15 K (Hartree): -424.153878
Free energy at 298.15 K (Hartree): -424.203408
Heat capacity at 298.15 K (cal/mol K): 38.648
Atomization energy at 0 K (kcal/mol): -1949.178495944
Atomization energy at 298.15 K (kcal/mol): -1960.794315043
Atomization enthalpy at 298.15 K (kcal/mol): -1972.649215071
Atomization free energy at 298.15 K (kcal/mol): -1809.736583509