Molecule SMILES: CCOC1CC(C1)OC
Rotational constants A, B, C (GHz): 5.89439, 0.64725, 0.62669
Dipole moment mu (Debye): 0.2658
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1891.4885
Zero-point vibrational energy (Hartree): 0.203522
Internal energy at 0 K (Hartree): -425.401115
Internal energy at 298.15 K (Hartree): -425.390689
Enthalpy at 298.15 K (Hartree): -425.389745
Free energy at 298.15 K (Hartree): -425.437428
Heat capacity at 298.15 K (cal/mol K): 37.345
Atomization energy at 0 K (kcal/mol): -2096.3387690791
Atomization energy at 298.15 K (kcal/mol): -2110.2374659201
Atomization enthalpy at 298.15 K (kcal/mol): -2123.278357958
Atomization free energy at 298.15 K (kcal/mol): -1942.872658003