Molecule SMILES: CC(CO)(CCO)C#C
Rotational constants A, B, C (GHz): 2.1088, 1.00917, 0.92506
Dipole moment mu (Debye): 1.6188
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1421.6567
Zero-point vibrational energy (Hartree): 0.179199
Internal energy at 0 K (Hartree): -424.182595
Internal energy at 298.15 K (Hartree): -424.17155
Enthalpy at 298.15 K (Hartree): -424.170606
Free energy at 298.15 K (Hartree): -424.218781
Heat capacity at 298.15 K (cal/mol K): 40.257
Atomization energy at 0 K (kcal/mol): -1959.5581223131
Atomization energy at 298.15 K (kcal/mol): -1971.2912855951
Atomization enthalpy at 298.15 K (kcal/mol): -1983.146185623
Atomization free energy at 298.15 K (kcal/mol): -1819.383279366