Molecule SMILES: OCC1(CO1)C#C
Rotational constants A, B, C (GHz): 3.22244, 2.72298, 1.74996
Dipole moment mu (Debye): 1.7858
Isotropic polarizability alpha (Bohr^3): 55.96
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 721.438
Zero-point vibrational energy (Hartree): 0.09946
Internal energy at 0 K (Hartree): -344.38463
Internal energy at 298.15 K (Hartree): -344.377342
Enthalpy at 298.15 K (Hartree): -344.376397
Free energy at 298.15 K (Hartree): -344.416008
Heat capacity at 298.15 K (cal/mol K): 26.206
Atomization energy at 0 K (kcal/mol): -1267.5518647661
Atomization energy at 298.15 K (kcal/mol): -1274.532902391
Atomization enthalpy at 298.15 K (kcal/mol): -1281.644461888
Atomization free energy at 298.15 K (kcal/mol): -1182.727080673