Molecule SMILES: CC1C2COC(C2)C1C
Rotational constants A, B, C (GHz): 2.22048, 1.79893, 1.4645
Dipole moment mu (Debye): 1.6064
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1057.9524
Zero-point vibrational energy (Hartree): 0.208534
Internal energy at 0 K (Hartree): -388.309695
Internal energy at 298.15 K (Hartree): -388.301519
Enthalpy at 298.15 K (Hartree): -388.300575
Free energy at 298.15 K (Hartree): -388.34186
Heat capacity at 298.15 K (cal/mol K): 33.474
Atomization energy at 0 K (kcal/mol): -2175.647749062
Atomization energy at 298.15 K (kcal/mol): -2190.958968662
Atomization enthalpy at 298.15 K (kcal/mol): -2203.9998607
Atomization free energy at 298.15 K (kcal/mol): -2019.834754326