Molecule SMILES: C1C2OC3C4CC3(O4)C12
Rotational constants A, B, C (GHz): 3.59993, 1.71018, 1.54173
Dipole moment mu (Debye): 1.3595
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 891.9098
Zero-point vibrational energy (Hartree): 0.136788
Internal energy at 0 K (Hartree): -421.692163
Internal energy at 298.15 K (Hartree): -421.685892
Enthalpy at 298.15 K (Hartree): -421.684948
Free energy at 298.15 K (Hartree): -421.722382
Heat capacity at 298.15 K (cal/mol K): 26.966
Atomization energy at 0 K (kcal/mol): -1652.4928682531
Atomization energy at 298.15 K (kcal/mol): -1663.6675485251
Atomization enthalpy at 298.15 K (kcal/mol): -1673.150464533
Atomization free energy at 298.15 K (kcal/mol): -1535.315602647