Molecule SMILES: CC#CC1(CC1)COC
Rotational constants A, B, C (GHz): 1.89313, 1.06159, 0.74451
Dipole moment mu (Debye): 0.8584
Isotropic polarizability alpha (Bohr^3): 89.81
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1624.8226
Zero-point vibrational energy (Hartree): 0.179581
Internal energy at 0 K (Hartree): -387.043216
Internal energy at 298.15 K (Hartree): -387.032331
Enthalpy at 298.15 K (Hartree): -387.031387
Free energy at 298.15 K (Hartree): -387.081241
Heat capacity at 298.15 K (cal/mol K): 37.59
Atomization energy at 0 K (kcal/mol): -2008.772398165
Atomization energy at 298.15 K (kcal/mol): -2020.6065903961
Atomization enthalpy at 298.15 K (kcal/mol): -2032.461490424
Atomization free energy at 298.15 K (kcal/mol): -1870.0075679411