Molecule SMILES: CC12OC3OC1C1C3C21
Rotational constants A, B, C (GHz): 2.89256, 2.14014, 1.87993
Dipole moment mu (Debye): 2.122
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3533
Electronic spatial extent r2 (Bohr^2): 822.3641
Zero-point vibrational energy (Hartree): 0.138099
Internal energy at 0 K (Hartree): -421.804339
Internal energy at 298.15 K (Hartree): -421.798211
Enthalpy at 298.15 K (Hartree): -421.797267
Free energy at 298.15 K (Hartree): -421.834453
Heat capacity at 298.15 K (cal/mol K): 26.238
Atomization energy at 0 K (kcal/mol): -1722.8843178371
Atomization energy at 298.15 K (kcal/mol): -1734.148731896
Atomization enthalpy at 298.15 K (kcal/mol): -1743.631647904
Atomization free energy at 298.15 K (kcal/mol): -1605.641163786