Molecule SMILES: CC(C)(C#CCO)OC
Rotational constants A, B, C (GHz): 3.32297, 0.68054, 0.67171
Dipole moment mu (Debye): 1.1517
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1819.2852
Zero-point vibrational energy (Hartree): 0.177651
Internal energy at 0 K (Hartree): -424.176401
Internal energy at 298.15 K (Hartree): -424.16468
Enthalpy at 298.15 K (Hartree): -424.163735
Free energy at 298.15 K (Hartree): -424.215091
Heat capacity at 298.15 K (cal/mol K): 40.471
Atomization energy at 0 K (kcal/mol): -1955.6713315671
Atomization energy at 298.15 K (kcal/mol): -1966.9802987651
Atomization enthalpy at 298.15 K (kcal/mol): -1978.834571284
Atomization free energy at 298.15 K (kcal/mol): -1817.067771156