Molecule SMILES: C#CC12C3C1C1C3OC21
Rotational constants A, B, C (GHz): 3.9843, 1.51768, 1.37192
Dipole moment mu (Debye): 1.8498
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 935.9951
Zero-point vibrational energy (Hartree): 0.11266
Internal energy at 0 K (Hartree): -383.369512
Internal energy at 298.15 K (Hartree): -383.363066
Enthalpy at 298.15 K (Hartree): -383.362122
Free energy at 298.15 K (Hartree): -383.400178
Heat capacity at 298.15 K (cal/mol K): 26.72
Atomization energy at 0 K (kcal/mol): -1587.0449345711
Atomization energy at 298.15 K (kcal/mol): -1596.3333227891
Atomization enthalpy at 298.15 K (kcal/mol): -1604.630246787
Atomization free energy at 298.15 K (kcal/mol): -1483.7751509321