Molecule SMILES: CC(O)(COC=O)C#C
Rotational constants A, B, C (GHz): 3.73024, 0.88231, 0.86638
Dipole moment mu (Debye): 4.4963
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1371.795
Zero-point vibrational energy (Hartree): 0.131449
Internal energy at 0 K (Hartree): -458.946039
Internal energy at 298.15 K (Hartree): -458.93591
Enthalpy at 298.15 K (Hartree): -458.934966
Free energy at 298.15 K (Hartree): -458.981256
Heat capacity at 298.15 K (cal/mol K): 36.128
Atomization energy at 0 K (kcal/mol): -1675.1264903741
Atomization energy at 298.15 K (kcal/mol): -1683.879613415
Atomization enthalpy at 298.15 K (kcal/mol): -1693.362529423
Atomization free energy at 298.15 K (kcal/mol): -1560.829491078