Molecule SMILES: OCC(OC=O)C#C
Rotational constants A, B, C (GHz): 2.71974, 1.48325, 1.08818
Dipole moment mu (Debye): 3.0608
Isotropic polarizability alpha (Bohr^3): 61.02
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1060.9599
Zero-point vibrational energy (Hartree): 0.103908
Internal energy at 0 K (Hartree): -419.649043
Internal energy at 298.15 K (Hartree): -419.64027
Enthalpy at 298.15 K (Hartree): -419.639326
Free energy at 298.15 K (Hartree): -419.683267
Heat capacity at 298.15 K (cal/mol K): 29.897
Atomization energy at 0 K (kcal/mol): -1392.9494982721
Atomization energy at 298.15 K (kcal/mol): -1399.887237776
Atomization enthalpy at 298.15 K (kcal/mol): -1407.591793278
Atomization free energy at 298.15 K (kcal/mol): -1300.527462716