Molecule SMILES: OC12CCC3OC1C23
Rotational constants A, B, C (GHz): 3.63767, 2.38122, 1.84562
Dipole moment mu (Debye): 0.7694
Isotropic polarizability alpha (Bohr^3): 62.55
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 745.8248
Zero-point vibrational energy (Hartree): 0.131668
Internal energy at 0 K (Hartree): -383.697878
Internal energy at 298.15 K (Hartree): -383.691577
Enthalpy at 298.15 K (Hartree): -383.690633
Free energy at 298.15 K (Hartree): -383.727858
Heat capacity at 298.15 K (cal/mol K): 25.78
Atomization energy at 0 K (kcal/mol): -1559.9271331361
Atomization energy at 298.15 K (kcal/mol): -1570.1938078851
Atomization enthalpy at 298.15 K (kcal/mol): -1579.084355397
Atomization free energy at 298.15 K (kcal/mol): -1451.727011284