Molecule SMILES: OC12CC3OC1OCC23
Rotational constants A, B, C (GHz): 2.43428, 2.23096, 1.72353
Dipole moment mu (Debye): 1.8289
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 852.5629
Zero-point vibrational energy (Hartree): 0.137949
Internal energy at 0 K (Hartree): -458.941895
Internal energy at 298.15 K (Hartree): -458.935197
Enthalpy at 298.15 K (Hartree): -458.934252
Free energy at 298.15 K (Hartree): -458.972612
Heat capacity at 298.15 K (cal/mol K): 27.574
Atomization energy at 0 K (kcal/mol): -1672.5260930781
Atomization energy at 298.15 K (kcal/mol): -1683.432199498
Atomization enthalpy at 298.15 K (kcal/mol): -1692.914487997
Atomization free energy at 298.15 K (kcal/mol): -1555.4053032821