Molecule SMILES: COC(CCO)C#CC
Rotational constants A, B, C (GHz): 2.248, 0.77357, 0.59659
Dipole moment mu (Debye): 2.2418
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1890.7402
Zero-point vibrational energy (Hartree): 0.178827
Internal energy at 0 K (Hartree): -424.1857
Internal energy at 298.15 K (Hartree): -424.174012
Enthalpy at 298.15 K (Hartree): -424.173068
Free energy at 298.15 K (Hartree): -424.224391
Heat capacity at 298.15 K (cal/mol K): 39.312
Atomization energy at 0 K (kcal/mol): -1961.5065377581
Atomization energy at 298.15 K (kcal/mol): -1972.836212753
Atomization enthalpy at 298.15 K (kcal/mol): -1984.691112781
Atomization free energy at 298.15 K (kcal/mol): -1822.903604856