Molecule SMILES: OCC1OC1C(O)C#C
Rotational constants A, B, C (GHz): 3.50271, 0.86736, 0.77218
Dipole moment mu (Debye): 2.2704
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1462.0616
Zero-point vibrational energy (Hartree): 0.132329
Internal energy at 0 K (Hartree): -458.883818
Internal energy at 298.15 K (Hartree): -458.873796
Enthalpy at 298.15 K (Hartree): -458.872852
Free energy at 298.15 K (Hartree): -458.920097
Heat capacity at 298.15 K (cal/mol K): 35.306
Atomization energy at 0 K (kcal/mol): -1636.0822528851
Atomization energy at 298.15 K (kcal/mol): -1644.9025193891
Atomization enthalpy at 298.15 K (kcal/mol): -1654.3854353971
Atomization free energy at 298.15 K (kcal/mol): -1522.451668147