Molecule SMILES: CC1OC(C)(C)C1C#C
Rotational constants A, B, C (GHz): 2.05874, 1.54168, 1.13556
Dipole moment mu (Debye): 1.0945
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1200.194
Zero-point vibrational energy (Hartree): 0.178814
Internal energy at 0 K (Hartree): -387.058996
Internal energy at 298.15 K (Hartree): -387.048811
Enthalpy at 298.15 K (Hartree): -387.047867
Free energy at 298.15 K (Hartree): -387.093753
Heat capacity at 298.15 K (cal/mol K): 38.314
Atomization energy at 0 K (kcal/mol): -2018.674490185
Atomization energy at 298.15 K (kcal/mol): -2030.947938716
Atomization enthalpy at 298.15 K (kcal/mol): -2042.802838744
Atomization free energy at 298.15 K (kcal/mol): -1877.858960549