Molecule SMILES: COC1C2OC3C2OC13
Rotational constants A, B, C (GHz): 3.55493, 1.50638, 1.31885
Dipole moment mu (Debye): 1.0723
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 990.1776
Zero-point vibrational energy (Hartree): 0.136226
Internal energy at 0 K (Hartree): -458.882283
Internal energy at 298.15 K (Hartree): -458.875147
Enthalpy at 298.15 K (Hartree): -458.874202
Free energy at 298.15 K (Hartree): -458.914322
Heat capacity at 298.15 K (cal/mol K): 27.593
Atomization energy at 0 K (kcal/mol): -1635.11902657
Atomization energy at 298.15 K (kcal/mol): -1645.750284048
Atomization enthalpy at 298.15 K (kcal/mol): -1655.232572547
Atomization free energy at 298.15 K (kcal/mol): -1518.827803672