Molecule SMILES: OCC(CC1CO1)C#C
Rotational constants A, B, C (GHz): 2.23947, 1.08181, 0.76529
Dipole moment mu (Debye): 2.3782
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1471.0692
Zero-point vibrational energy (Hartree): 0.156278
Internal energy at 0 K (Hartree): -422.958447
Internal energy at 298.15 K (Hartree): -422.948363
Enthalpy at 298.15 K (Hartree): -422.947419
Free energy at 298.15 K (Hartree): -422.994336
Heat capacity at 298.15 K (cal/mol K): 35.902
Atomization energy at 0 K (kcal/mol): -1819.245854895
Atomization energy at 298.15 K (kcal/mol): -1829.804948838
Atomization enthalpy at 298.15 K (kcal/mol): -1840.4738568561
Atomization free energy at 298.15 K (kcal/mol): -1692.2556035471