Molecule SMILES: C1OC2C3C4CC12C3O4
Rotational constants A, B, C (GHz): 4.02635, 1.63142, 1.55221
Dipole moment mu (Debye): 0.5779
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 883.5801
Zero-point vibrational energy (Hartree): 0.137783
Internal energy at 0 K (Hartree): -421.679938
Internal energy at 298.15 K (Hartree): -421.673984
Enthalpy at 298.15 K (Hartree): -421.67304
Free energy at 298.15 K (Hartree): -421.709889
Heat capacity at 298.15 K (cal/mol K): 25.815
Atomization energy at 0 K (kcal/mol): -1644.8215707281
Atomization energy at 298.15 K (kcal/mol): -1656.1951713531
Atomization enthalpy at 298.15 K (kcal/mol): -1665.678087361
Atomization free energy at 298.15 K (kcal/mol): -1527.4761327101