Molecule SMILES: OCC1CC(O1)C#C
Rotational constants A, B, C (GHz): 6.50251, 1.07835, 0.98664
Dipole moment mu (Debye): 2.4149
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1155.0544
Zero-point vibrational energy (Hartree): 0.129161
Internal energy at 0 K (Hartree): -383.678154
Internal energy at 298.15 K (Hartree): -383.669994
Enthalpy at 298.15 K (Hartree): -383.669049
Free energy at 298.15 K (Hartree): -383.71135
Heat capacity at 298.15 K (cal/mol K): 29.598
Atomization energy at 0 K (kcal/mol): -1547.5501456201
Atomization energy at 298.15 K (kcal/mol): -1556.650281138
Atomization enthalpy at 298.15 K (kcal/mol): -1565.540201141
Atomization free energy at 298.15 K (kcal/mol): -1441.368092712