Molecule SMILES: CC1(OCCCO1)C#C
Rotational constants A, B, C (GHz): 2.30135, 1.52869, 1.40501
Dipole moment mu (Debye): 1.5759
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1067.1963
Zero-point vibrational energy (Hartree): 0.158209
Internal energy at 0 K (Hartree): -422.998957
Internal energy at 298.15 K (Hartree): -422.990283
Enthalpy at 298.15 K (Hartree): -422.989339
Free energy at 298.15 K (Hartree): -423.031658
Heat capacity at 298.15 K (cal/mol K): 33.903
Atomization energy at 0 K (kcal/mol): -1844.6662444851
Atomization energy at 298.15 K (kcal/mol): -1856.110126118
Atomization enthalpy at 298.15 K (kcal/mol): -1866.779034136
Atomization free energy at 298.15 K (kcal/mol): -1715.6754944451