Molecule SMILES: CC#CC1(CC1)OC
Rotational constants A, B, C (GHz): 3.07411, 1.32653, 1.0388
Dipole moment mu (Debye): 1.3638
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1199.0652
Zero-point vibrational energy (Hartree): 0.150967
Internal energy at 0 K (Hartree): -347.75562
Internal energy at 298.15 K (Hartree): -347.746178
Enthalpy at 298.15 K (Hartree): -347.745234
Free energy at 298.15 K (Hartree): -347.790921
Heat capacity at 298.15 K (cal/mol K): 32.926
Atomization energy at 0 K (kcal/mol): -1732.4939906631
Atomization energy at 298.15 K (kcal/mol): -1742.56739264
Atomization enthalpy at 298.15 K (kcal/mol): -1752.643932162
Atomization free energy at 298.15 K (kcal/mol): -1614.5179061