Molecule SMILES: CC#CC1(C)OC1(C)C
Rotational constants A, B, C (GHz): 2.82685, 0.99341, 0.82682
Dipole moment mu (Debye): 1.9202
Isotropic polarizability alpha (Bohr^3): 89.44
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1506.3836
Zero-point vibrational energy (Hartree): 0.177479
Internal energy at 0 K (Hartree): -387.066782
Internal energy at 298.15 K (Hartree): -387.055434
Enthalpy at 298.15 K (Hartree): -387.05449
Free energy at 298.15 K (Hartree): -387.103962
Heat capacity at 298.15 K (cal/mol K): 39.894
Atomization energy at 0 K (kcal/mol): -2023.560275259
Atomization energy at 298.15 K (kcal/mol): -2035.1039308231
Atomization enthalpy at 298.15 K (kcal/mol): -2046.958830851
Atomization free energy at 298.15 K (kcal/mol): -1884.2651999301