Molecule SMILES: CC(O)(C#C)C(O)C#C
Rotational constants A, B, C (GHz): 2.67064, 1.2376, 1.0588
Dipole moment mu (Debye): 0.2736
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1181.7273
Zero-point vibrational energy (Hartree): 0.130019
Internal energy at 0 K (Hartree): -421.743622
Internal energy at 298.15 K (Hartree): -421.732977
Enthalpy at 298.15 K (Hartree): -421.732033
Free energy at 298.15 K (Hartree): -421.778598
Heat capacity at 298.15 K (cal/mol K): 39.019
Atomization energy at 0 K (kcal/mol): -1684.7838538841
Atomization energy at 298.15 K (kcal/mol): -1693.21380979
Atomization enthalpy at 298.15 K (kcal/mol): -1702.696725798
Atomization free energy at 298.15 K (kcal/mol): -1570.5916485911