Molecule SMILES: CC12COC(COC1)O2
Rotational constants A, B, C (GHz): 2.58127, 1.86836, 1.52001
Dipole moment mu (Debye): 1.3868
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 953.138
Zero-point vibrational energy (Hartree): 0.161019
Internal energy at 0 K (Hartree): -460.171794
Internal energy at 298.15 K (Hartree): -460.164341
Enthalpy at 298.15 K (Hartree): -460.163397
Free energy at 298.15 K (Hartree): -460.203228
Heat capacity at 298.15 K (cal/mol K): 29.897
Atomization energy at 0 K (kcal/mol): -1816.4471647551
Atomization energy at 298.15 K (kcal/mol): -1828.656607368
Atomization enthalpy at 298.15 K (kcal/mol): -1839.325515386
Atomization free energy at 298.15 K (kcal/mol): -1686.4053371401