Molecule SMILES: C#CC1CC2COC12
Rotational constants A, B, C (GHz): 3.99525, 1.76307, 1.49513
Dipole moment mu (Debye): 2.1321
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 872.7658
Zero-point vibrational energy (Hartree): 0.130369
Internal energy at 0 K (Hartree): -346.529488
Internal energy at 298.15 K (Hartree): -346.52236
Enthalpy at 298.15 K (Hartree): -346.521416
Free energy at 298.15 K (Hartree): -346.561205
Heat capacity at 298.15 K (cal/mol K): 27.05
Atomization energy at 0 K (kcal/mol): -1590.9367453891
Atomization energy at 298.15 K (kcal/mol): -1600.6850977041
Atomization enthalpy at 298.15 K (kcal/mol): -1609.575645216
Atomization free energy at 298.15 K (kcal/mol): -1484.082630342