Molecule SMILES: COC(CO)C#CCO
Rotational constants A, B, C (GHz): 2.84482, 0.69517, 0.58413
Dipole moment mu (Debye): 1.0106
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1873.2497
Zero-point vibrational energy (Hartree): 0.156322
Internal energy at 0 K (Hartree): -460.105984
Internal energy at 298.15 K (Hartree): -460.095008
Enthalpy at 298.15 K (Hartree): -460.094063
Free energy at 298.15 K (Hartree): -460.143985
Heat capacity at 298.15 K (cal/mol K): 37.32
Atomization energy at 0 K (kcal/mol): -1775.1507974651
Atomization energy at 298.15 K (kcal/mol): -1785.1495258711
Atomization enthalpy at 298.15 K (kcal/mol): -1795.8178063801
Atomization free energy at 298.15 K (kcal/mol): -1649.229821453