Molecule SMILES: COC(CO)CC#CC
Rotational constants A, B, C (GHz): 3.25282, 0.73449, 0.63631
Dipole moment mu (Debye): 2.48
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1797.8213
Zero-point vibrational energy (Hartree): 0.179152
Internal energy at 0 K (Hartree): -424.18969
Internal energy at 298.15 K (Hartree): -424.178201
Enthalpy at 298.15 K (Hartree): -424.177257
Free energy at 298.15 K (Hartree): -424.228423
Heat capacity at 298.15 K (cal/mol K): 38.979
Atomization energy at 0 K (kcal/mol): -1964.010298668
Atomization energy at 298.15 K (kcal/mol): -1975.464847954
Atomization enthalpy at 298.15 K (kcal/mol): -1987.319747982
Atomization free energy at 298.15 K (kcal/mol): -1825.4337211441