Molecule SMILES: C1OCC23OC12C1OC31
Rotational constants A, B, C (GHz): 3.35565, 1.70417, 1.69577
Dipole moment mu (Debye): 1.3727
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 847.5174
Zero-point vibrational energy (Hartree): 0.11321
Internal energy at 0 K (Hartree): -457.666988
Internal energy at 298.15 K (Hartree): -457.660614
Enthalpy at 298.15 K (Hartree): -457.65967
Free energy at 298.15 K (Hartree): -457.697586
Heat capacity at 298.15 K (cal/mol K): 25.493
Atomization energy at 0 K (kcal/mol): -1500.3620963291
Atomization energy at 298.15 K (kcal/mol): -1509.6944101771
Atomization enthalpy at 298.15 K (kcal/mol): -1517.9913341751
Atomization free energy at 298.15 K (kcal/mol): -1396.537594734