Molecule SMILES: C1C2OC3OC2COC13
Rotational constants A, B, C (GHz): 2.82391, 2.20208, 1.94871
Dipole moment mu (Debye): 1.9012
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 795.5393
Zero-point vibrational energy (Hartree): 0.140534
Internal energy at 0 K (Hartree): -458.953197
Internal energy at 298.15 K (Hartree): -458.947638
Enthalpy at 298.15 K (Hartree): -458.946693
Free energy at 298.15 K (Hartree): -458.982816
Heat capacity at 298.15 K (cal/mol K): 24.451
Atomization energy at 0 K (kcal/mol): -1679.6181997961
Atomization energy at 298.15 K (kcal/mol): -1691.239038967
Atomization enthalpy at 298.15 K (kcal/mol): -1700.721327466
Atomization free energy at 298.15 K (kcal/mol): -1561.808405118