Molecule SMILES: CCC1(COC)CC1C
Rotational constants A, B, C (GHz): 2.39882, 1.03017, 0.83329
Dipole moment mu (Debye): 0.9355
Isotropic polarizability alpha (Bohr^3): 90.34
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1546.5466
Zero-point vibrational energy (Hartree): 0.226577
Internal energy at 0 K (Hartree): -389.47595
Internal energy at 298.15 K (Hartree): -389.464697
Enthalpy at 298.15 K (Hartree): -389.463753
Free energy at 298.15 K (Hartree): -389.512734
Heat capacity at 298.15 K (cal/mol K): 40.694
Atomization energy at 0 K (kcal/mol): -2279.6316379431
Atomization energy at 298.15 K (kcal/mol): -2294.7891178381
Atomization enthalpy at 298.15 K (kcal/mol): -2309.016001886
Atomization free energy at 298.15 K (kcal/mol): -2113.3461455061