Molecule SMILES: CC1(C)C(O)C11COC1
Rotational constants A, B, C (GHz): 2.19279, 1.40599, 1.17491
Dipole moment mu (Debye): 3.159
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1185.2078
Zero-point vibrational energy (Hartree): 0.180362
Internal energy at 0 K (Hartree): -424.186336
Internal energy at 298.15 K (Hartree): -424.176564
Enthalpy at 298.15 K (Hartree): -424.17562
Free energy at 298.15 K (Hartree): -424.220464
Heat capacity at 298.15 K (cal/mol K): 36.408
Atomization energy at 0 K (kcal/mol): -1961.9056334821
Atomization energy at 298.15 K (kcal/mol): -1974.437615721
Atomization enthalpy at 298.15 K (kcal/mol): -1986.292515749
Atomization free energy at 298.15 K (kcal/mol): -1820.439377013