Molecule SMILES: CC#CC(C)(C)OC
Rotational constants A, B, C (GHz): 3.63388, 1.06285, 1.0139
Dipole moment mu (Debye): 0.977
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1310.0049
Zero-point vibrational energy (Hartree): 0.17253
Internal energy at 0 K (Hartree): -348.974044
Internal energy at 298.15 K (Hartree): -348.963283
Enthalpy at 298.15 K (Hartree): -348.962339
Free energy at 298.15 K (Hartree): -349.011385
Heat capacity at 298.15 K (cal/mol K): 37.015
Atomization energy at 0 K (kcal/mol): -1869.214396565
Atomization energy at 298.15 K (kcal/mol): -1880.237219659
Atomization enthalpy at 298.15 K (kcal/mol): -1891.499751191
Atomization free energy at 298.15 K (kcal/mol): -1739.14746859