Molecule SMILES: OCC1CC(O)(C1)C#C
Rotational constants A, B, C (GHz): 3.23481, 0.91849, 0.83955
Dipole moment mu (Debye): 1.6934
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1421.7922
Zero-point vibrational energy (Hartree): 0.156378
Internal energy at 0 K (Hartree): -422.970763
Internal energy at 298.15 K (Hartree): -422.960926
Enthalpy at 298.15 K (Hartree): -422.959982
Free energy at 298.15 K (Hartree): -423.00558
Heat capacity at 298.15 K (cal/mol K): 36.596
Atomization energy at 0 K (kcal/mol): -1826.974255739
Atomization energy at 298.15 K (kcal/mol): -1837.688344405
Atomization enthalpy at 298.15 K (kcal/mol): -1848.3572524231
Atomization free energy at 298.15 K (kcal/mol): -1699.3113147431