Molecule SMILES: OCC(O)C(=O)C#C
Rotational constants A, B, C (GHz): 3.17339, 1.45865, 1.06814
Dipole moment mu (Debye): 2.3977
Isotropic polarizability alpha (Bohr^3): 61.89
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0804
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1045.6302
Zero-point vibrational energy (Hartree): 0.104245
Internal energy at 0 K (Hartree): -419.644424
Internal energy at 298.15 K (Hartree): -419.635856
Enthalpy at 298.15 K (Hartree): -419.634911
Free energy at 298.15 K (Hartree): -419.677868
Heat capacity at 298.15 K (cal/mol K): 30.365
Atomization energy at 0 K (kcal/mol): -1390.0510342011
Atomization energy at 298.15 K (kcal/mol): -1397.11741305
Atomization enthalpy at 298.15 K (kcal/mol): -1404.821341043
Atomization free energy at 298.15 K (kcal/mol): -1297.139541625