Molecule SMILES: CC12OC3C4C(OC14)C23
Rotational constants A, B, C (GHz): 2.85303, 2.24653, 1.69771
Dipole moment mu (Debye): 1.0606
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 837.4187
Zero-point vibrational energy (Hartree): 0.137374
Internal energy at 0 K (Hartree): -421.759013
Internal energy at 298.15 K (Hartree): -421.752762
Enthalpy at 298.15 K (Hartree): -421.751818
Free energy at 298.15 K (Hartree): -421.789268
Heat capacity at 298.15 K (cal/mol K): 26.448
Atomization energy at 0 K (kcal/mol): -1694.4418449031
Atomization energy at 298.15 K (kcal/mol): -1705.6290753551
Atomization enthalpy at 298.15 K (kcal/mol): -1715.111991363
Atomization free energy at 298.15 K (kcal/mol): -1577.2871696211