Molecule SMILES: CC1CCOC(C)(C)O1
Rotational constants A, B, C (GHz): 2.36821, 1.426, 1.14938
Dipole moment mu (Debye): 1.5103
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 1220.8617
Zero-point vibrational energy (Hartree): 0.204517
Internal energy at 0 K (Hartree): -425.452082
Internal energy at 298.15 K (Hartree): -425.442479
Enthalpy at 298.15 K (Hartree): -425.441535
Free energy at 298.15 K (Hartree): -425.485581
Heat capacity at 298.15 K (cal/mol K): 37.587
Atomization energy at 0 K (kcal/mol): -2128.3210202821
Atomization energy at 298.15 K (kcal/mol): -2142.73615703
Atomization enthalpy at 298.15 K (kcal/mol): -2155.777049068
Atomization free energy at 298.15 K (kcal/mol): -1973.0890988801