Molecule SMILES: COC(CO)(C#C)C#C
Rotational constants A, B, C (GHz): 1.79375, 1.47384, 1.22961
Dipole moment mu (Debye): 1.961
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1158.5815
Zero-point vibrational energy (Hartree): 0.130814
Internal energy at 0 K (Hartree): -421.727176
Internal energy at 298.15 K (Hartree): -421.716756
Enthalpy at 298.15 K (Hartree): -421.715812
Free energy at 298.15 K (Hartree): -421.762204
Heat capacity at 298.15 K (cal/mol K): 37.501
Atomization energy at 0 K (kcal/mol): -1674.46384087
Atomization energy at 298.15 K (kcal/mol): -1683.034986301
Atomization enthalpy at 298.15 K (kcal/mol): -1692.5179023091
Atomization free energy at 298.15 K (kcal/mol): -1560.3042660451