Molecule SMILES: OCC12CC(O1)C2C#C
Rotational constants A, B, C (GHz): 2.71538, 1.35115, 1.07624
Dipole moment mu (Debye): 1.7929
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1141.6741
Zero-point vibrational energy (Hartree): 0.133922
Internal energy at 0 K (Hartree): -421.714935
Internal energy at 298.15 K (Hartree): -421.706449
Enthalpy at 298.15 K (Hartree): -421.705505
Free energy at 298.15 K (Hartree): -421.748123
Heat capacity at 298.15 K (cal/mol K): 32.337
Atomization energy at 0 K (kcal/mol): -1666.7825032011
Atomization energy at 298.15 K (kcal/mol): -1676.567251038
Atomization enthalpy at 298.15 K (kcal/mol): -1686.050167046
Atomization free energy at 298.15 K (kcal/mol): -1551.468311816