Molecule SMILES: OCC1COC(C1)C#C
Rotational constants A, B, C (GHz): 4.5051, 0.8989, 0.85413
Dipole moment mu (Debye): 1.9712
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1381.5029
Zero-point vibrational energy (Hartree): 0.158683
Internal energy at 0 K (Hartree): -422.986797
Internal energy at 298.15 K (Hartree): -422.977589
Enthalpy at 298.15 K (Hartree): -422.976644
Free energy at 298.15 K (Hartree): -423.021671
Heat capacity at 298.15 K (cal/mol K): 33.873
Atomization energy at 0 K (kcal/mol): -1837.0357350451
Atomization energy at 298.15 K (kcal/mol): -1848.1445268721
Atomization enthalpy at 298.15 K (kcal/mol): -1858.812807381
Atomization free energy at 298.15 K (kcal/mol): -1709.408562062