Molecule SMILES: OC1(C#C)C2OC1C=C2
Rotational constants A, B, C (GHz): 2.75097, 1.82482, 1.36633
Dipole moment mu (Debye): 3.0613
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 932.8816
Zero-point vibrational energy (Hartree): 0.110336
Internal energy at 0 K (Hartree): -420.527322
Internal energy at 298.15 K (Hartree): -420.519459
Enthalpy at 298.15 K (Hartree): -420.518515
Free energy at 298.15 K (Hartree): -420.559596
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1549.3962770981
Atomization energy at 298.15 K (kcal/mol): -1557.794857554
Atomization enthalpy at 298.15 K (kcal/mol): -1566.091781552
Atomization free energy at 298.15 K (kcal/mol): -1446.879504259