Molecule SMILES: C1C2CC3OC3CC1O2
Rotational constants A, B, C (GHz): 2.60673, 1.92699, 1.48464
Dipole moment mu (Debye): 0.096
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 944.4913
Zero-point vibrational energy (Hartree): 0.162339
Internal energy at 0 K (Hartree): -423.005426
Internal energy at 298.15 K (Hartree): -422.9986
Enthalpy at 298.15 K (Hartree): -422.997656
Free energy at 298.15 K (Hartree): -423.036286
Heat capacity at 298.15 K (cal/mol K): 28.27
Atomization energy at 0 K (kcal/mol): -1848.7256002061
Atomization energy at 298.15 K (kcal/mol): -1861.329118471
Atomization enthalpy at 298.15 K (kcal/mol): -1871.998026489
Atomization free energy at 298.15 K (kcal/mol): -1718.579606097