Molecule SMILES: CC1OCC23CC(O2)C13
Rotational constants A, B, C (GHz): 2.92641, 1.77258, 1.411
Dipole moment mu (Debye): 2.5648
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 975.2523
Zero-point vibrational energy (Hartree): 0.159811
Internal energy at 0 K (Hartree): -422.940569
Internal energy at 298.15 K (Hartree): -422.933164
Enthalpy at 298.15 K (Hartree): -422.93222
Free energy at 298.15 K (Hartree): -422.972176
Heat capacity at 298.15 K (cal/mol K): 29.911
Atomization energy at 0 K (kcal/mol): -1808.0272489931
Atomization energy at 298.15 K (kcal/mol): -1820.2674395471
Atomization enthalpy at 298.15 K (kcal/mol): -1830.936347565
Atomization free energy at 298.15 K (kcal/mol): -1678.3500041071