Molecule SMILES: CC1OCCOC1C#C
Rotational constants A, B, C (GHz): 2.04781, 1.74878, 1.22186
Dipole moment mu (Debye): 0.3006
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1099.7076
Zero-point vibrational energy (Hartree): 0.158633
Internal energy at 0 K (Hartree): -422.98882
Internal energy at 298.15 K (Hartree): -422.980122
Enthalpy at 298.15 K (Hartree): -422.979178
Free energy at 298.15 K (Hartree): -423.021805
Heat capacity at 298.15 K (cal/mol K): 33.407
Atomization energy at 0 K (kcal/mol): -1838.305185752
Atomization energy at 298.15 K (kcal/mol): -1849.7340071691
Atomization enthalpy at 298.15 K (kcal/mol): -1860.402915187
Atomization free energy at 298.15 K (kcal/mol): -1709.492648268