Molecule SMILES: C1OC23COC4C2OC134
Rotational constants A, B, C (GHz): 3.01747, 2.18376, 1.67033
Dipole moment mu (Debye): 1.3015
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 808.3651
Zero-point vibrational energy (Hartree): 0.112759
Internal energy at 0 K (Hartree): -457.60083
Internal energy at 298.15 K (Hartree): -457.594792
Enthalpy at 298.15 K (Hartree): -457.593847
Free energy at 298.15 K (Hartree): -457.630896
Heat capacity at 298.15 K (cal/mol K): 25.194
Atomization energy at 0 K (kcal/mol): -1458.8473559071
Atomization energy at 298.15 K (kcal/mol): -1468.390512779
Atomization enthalpy at 298.15 K (kcal/mol): -1476.686809268
Atomization free energy at 298.15 K (kcal/mol): -1354.689019524