Molecule SMILES: CC1COC(C)C1(C)O
Rotational constants A, B, C (GHz): 1.73913, 1.70104, 1.43881
Dipole moment mu (Debye): 1.6006
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1136.1407
Zero-point vibrational energy (Hartree): 0.204202
Internal energy at 0 K (Hartree): -425.440516
Internal energy at 298.15 K (Hartree): -425.430559
Enthalpy at 298.15 K (Hartree): -425.429615
Free energy at 298.15 K (Hartree): -425.474558
Heat capacity at 298.15 K (cal/mol K): 38.636
Atomization energy at 0 K (kcal/mol): -2121.0632511881
Atomization energy at 298.15 K (kcal/mol): -2135.2562497501
Atomization enthalpy at 298.15 K (kcal/mol): -2148.297141788
Atomization free energy at 298.15 K (kcal/mol): -1966.172067173