Molecule SMILES: OC1C(O)C(C#C)C1O
Rotational constants A, B, C (GHz): 1.87177, 1.86552, 1.29481
Dipole moment mu (Debye): 3.3088
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1037.3035
Zero-point vibrational energy (Hartree): 0.133905
Internal energy at 0 K (Hartree): -458.903503
Internal energy at 298.15 K (Hartree): -458.89445
Enthalpy at 298.15 K (Hartree): -458.893505
Free energy at 298.15 K (Hartree): -458.93699
Heat capacity at 298.15 K (cal/mol K): 34.463
Atomization energy at 0 K (kcal/mol): -1648.4347675501
Atomization energy at 298.15 K (kcal/mol): -1657.863090275
Atomization enthalpy at 298.15 K (kcal/mol): -1667.345378774
Atomization free energy at 298.15 K (kcal/mol): -1533.052177684