Molecule SMILES: CCOC1(CC)CC1C
Rotational constants A, B, C (GHz): 1.73019, 1.28521, 0.94936
Dipole moment mu (Debye): 0.9191
Isotropic polarizability alpha (Bohr^3): 89.9
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1463.2751
Zero-point vibrational energy (Hartree): 0.226149
Internal energy at 0 K (Hartree): -389.485143
Internal energy at 298.15 K (Hartree): -389.473894
Enthalpy at 298.15 K (Hartree): -389.472949
Free energy at 298.15 K (Hartree): -389.521858
Heat capacity at 298.15 K (cal/mol K): 41.034
Atomization energy at 0 K (kcal/mol): -2285.40032818
Atomization energy at 298.15 K (kcal/mol): -2300.560318111
Atomization enthalpy at 298.15 K (kcal/mol): -2314.78657465
Atomization free energy at 298.15 K (kcal/mol): -2119.071537622