Molecule SMILES: CC12OC3CCOC1C23
Rotational constants A, B, C (GHz): 3.06794, 1.66093, 1.39197
Dipole moment mu (Debye): 1.4185
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 996.6969
Zero-point vibrational energy (Hartree): 0.160643
Internal energy at 0 K (Hartree): -422.989999
Internal energy at 298.15 K (Hartree): -422.98256
Enthalpy at 298.15 K (Hartree): -422.981616
Free energy at 298.15 K (Hartree): -423.021461
Heat capacity at 298.15 K (cal/mol K): 29.978
Atomization energy at 0 K (kcal/mol): -1839.0450188631
Atomization energy at 298.15 K (kcal/mol): -1851.2638741111
Atomization enthalpy at 298.15 K (kcal/mol): -1861.932782129
Atomization free energy at 298.15 K (kcal/mol): -1709.276785172