Molecule SMILES: CC1OCC23CC12OC3
Rotational constants A, B, C (GHz): 2.7847, 1.70388, 1.38704
Dipole moment mu (Debye): 1.0107
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1000.3387
Zero-point vibrational energy (Hartree): 0.159961
Internal energy at 0 K (Hartree): -422.972696
Internal energy at 298.15 K (Hartree): -422.965078
Enthalpy at 298.15 K (Hartree): -422.964134
Free energy at 298.15 K (Hartree): -423.004387
Heat capacity at 298.15 K (cal/mol K): 30.424
Atomization energy at 0 K (kcal/mol): -1828.1872306361
Atomization energy at 298.15 K (kcal/mol): -1840.2937617731
Atomization enthalpy at 298.15 K (kcal/mol): -1850.962669791
Atomization free energy at 298.15 K (kcal/mol): -1698.562696506