Molecule SMILES: CC12C3OC4C(OC13)C24
Rotational constants A, B, C (GHz): 2.8468, 1.9119, 1.8164
Dipole moment mu (Debye): 2.0241
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 861.3128
Zero-point vibrational energy (Hartree): 0.13772
Internal energy at 0 K (Hartree): -421.792121
Internal energy at 298.15 K (Hartree): -421.785641
Enthalpy at 298.15 K (Hartree): -421.784697
Free energy at 298.15 K (Hartree): -421.822645
Heat capacity at 298.15 K (cal/mol K): 26.932
Atomization energy at 0 K (kcal/mol): -1715.2174128751
Atomization energy at 298.15 K (kcal/mol): -1726.260943766
Atomization enthalpy at 298.15 K (kcal/mol): -1735.743859774
Atomization free energy at 298.15 K (kcal/mol): -1598.2315375141