Molecule SMILES: COC(C)C(O)C#CC
Rotational constants A, B, C (GHz): 2.31156, 0.93263, 0.76674
Dipole moment mu (Debye): 2.4427
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1613.347
Zero-point vibrational energy (Hartree): 0.178374
Internal energy at 0 K (Hartree): -424.191514
Internal energy at 298.15 K (Hartree): -424.179843
Enthalpy at 298.15 K (Hartree): -424.178898
Free energy at 298.15 K (Hartree): -424.230677
Heat capacity at 298.15 K (cal/mol K): 39.746
Atomization energy at 0 K (kcal/mol): -1965.154875084
Atomization energy at 298.15 K (kcal/mol): -1976.4952177321
Atomization enthalpy at 298.15 K (kcal/mol): -1988.349490251
Atomization free energy at 298.15 K (kcal/mol): -1826.8481264301