Molecule SMILES: C1OC2C3OC4C1C4C23
Rotational constants A, B, C (GHz): 2.59591, 2.36654, 1.82241
Dipole moment mu (Debye): 1.6802
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 818.1825
Zero-point vibrational energy (Hartree): 0.139445
Internal energy at 0 K (Hartree): -421.785221
Internal energy at 298.15 K (Hartree): -421.779157
Enthalpy at 298.15 K (Hartree): -421.778212
Free energy at 298.15 K (Hartree): -421.81556
Heat capacity at 298.15 K (cal/mol K): 25.425
Atomization energy at 0 K (kcal/mol): -1710.887600775
Atomization energy at 298.15 K (kcal/mol): -1722.19217541
Atomization enthalpy at 298.15 K (kcal/mol): -1731.674463909
Atomization free energy at 298.15 K (kcal/mol): -1593.7856362491