Molecule SMILES: CCOC1C(C)C1CC
Rotational constants A, B, C (GHz): 1.96501, 1.10041, 0.84919
Dipole moment mu (Debye): 0.9983
Isotropic polarizability alpha (Bohr^3): 90.32
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1557.0679
Zero-point vibrational energy (Hartree): 0.226637
Internal energy at 0 K (Hartree): -389.480055
Internal energy at 298.15 K (Hartree): -389.468777
Enthalpy at 298.15 K (Hartree): -389.467832
Free energy at 298.15 K (Hartree): -389.517147
Heat capacity at 298.15 K (cal/mol K): 40.493
Atomization energy at 0 K (kcal/mol): -2282.207562388
Atomization energy at 298.15 K (kcal/mol): -2297.349354558
Atomization enthalpy at 298.15 K (kcal/mol): -2311.575611097
Atomization free energy at 298.15 K (kcal/mol): -2116.115342723