Molecule SMILES: OC1C2OC1C(=C2)C#C
Rotational constants A, B, C (GHz): 4.11668, 1.13858, 1.05339
Dipole moment mu (Debye): 0.9756
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1132.816
Zero-point vibrational energy (Hartree): 0.112082
Internal energy at 0 K (Hartree): -420.545765
Internal energy at 298.15 K (Hartree): -420.538431
Enthalpy at 298.15 K (Hartree): -420.537487
Free energy at 298.15 K (Hartree): -420.577436
Heat capacity at 298.15 K (cal/mol K): 29.279
Atomization energy at 0 K (kcal/mol): -1560.9694255851
Atomization energy at 298.15 K (kcal/mol): -1569.699958302
Atomization enthalpy at 298.15 K (kcal/mol): -1577.9968823
Atomization free energy at 298.15 K (kcal/mol): -1458.074264819