Molecule SMILES: CC(O)C1C(O)C1C#C
Rotational constants A, B, C (GHz): 2.16723, 1.3317, 1.04661
Dipole moment mu (Debye): 1.4081
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1228.8898
Zero-point vibrational energy (Hartree): 0.155727
Internal energy at 0 K (Hartree): -422.971028
Internal energy at 298.15 K (Hartree): -422.960815
Enthalpy at 298.15 K (Hartree): -422.959871
Free energy at 298.15 K (Hartree): -423.006155
Heat capacity at 298.15 K (cal/mol K): 37.605
Atomization energy at 0 K (kcal/mol): -1827.140545624
Atomization energy at 298.15 K (kcal/mol): -1837.618690906
Atomization enthalpy at 298.15 K (kcal/mol): -1848.287598924
Atomization free energy at 298.15 K (kcal/mol): -1699.672132418