Molecule SMILES: COC1(CC2CO2)CC1
Rotational constants A, B, C (GHz): 2.68869, 1.06289, 0.88278
Dipole moment mu (Debye): 1.6849
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1391.4753
Zero-point vibrational energy (Hartree): 0.180397
Internal energy at 0 K (Hartree): -424.174746
Internal energy at 298.15 K (Hartree): -424.165082
Enthalpy at 298.15 K (Hartree): -424.164138
Free energy at 298.15 K (Hartree): -424.21005
Heat capacity at 298.15 K (cal/mol K): 35.333
Atomization energy at 0 K (kcal/mol): -1954.6328041721
Atomization energy at 298.15 K (kcal/mol): -1967.2325573831
Atomization enthalpy at 298.15 K (kcal/mol): -1979.087457411
Atomization free energy at 298.15 K (kcal/mol): -1813.9044982871