Molecule SMILES: OCC1OC1C#C
Rotational constants A, B, C (GHz): 5.30694, 1.71949, 1.45225
Dipole moment mu (Debye): 1.6405
Isotropic polarizability alpha (Bohr^3): 56.25
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 814.9734
Zero-point vibrational energy (Hartree): 0.099704
Internal energy at 0 K (Hartree): -344.385273
Internal energy at 298.15 K (Hartree): -344.377979
Enthalpy at 298.15 K (Hartree): -344.377035
Free energy at 298.15 K (Hartree): -344.416924
Heat capacity at 298.15 K (cal/mol K): 25.887
Atomization energy at 0 K (kcal/mol): -1267.955353053
Atomization energy at 298.15 K (kcal/mol): -1274.932625624
Atomization enthalpy at 298.15 K (kcal/mol): -1282.04481263
Atomization free energy at 298.15 K (kcal/mol): -1183.301878917