Molecule SMILES: OCCC1OCC1C#C
Rotational constants A, B, C (GHz): 2.44094, 1.01026, 0.77574
Dipole moment mu (Debye): 1.991
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1470.2197
Zero-point vibrational energy (Hartree): 0.157209
Internal energy at 0 K (Hartree): -422.964036
Internal energy at 298.15 K (Hartree): -422.954221
Enthalpy at 298.15 K (Hartree): -422.953277
Free energy at 298.15 K (Hartree): -423.000002
Heat capacity at 298.15 K (cal/mol K): 34.896
Atomization energy at 0 K (kcal/mol): -1822.7530026961
Atomization energy at 298.15 K (kcal/mol): -1833.4808965601
Atomization enthalpy at 298.15 K (kcal/mol): -1844.149804578
Atomization free energy at 298.15 K (kcal/mol): -1695.8110695411