Molecule SMILES: C1OC11C2C3OC1C23
Rotational constants A, B, C (GHz): 4.94526, 2.02723, 1.85885
Dipole moment mu (Debye): 1.1823
Isotropic polarizability alpha (Bohr^3): 60.01
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 726.0679
Zero-point vibrational energy (Hartree): 0.107206
Internal energy at 0 K (Hartree): -382.430988
Internal energy at 298.15 K (Hartree): -382.425245
Enthalpy at 298.15 K (Hartree): -382.424301
Free energy at 298.15 K (Hartree): -382.460637
Heat capacity at 298.15 K (cal/mol K): 23.178
Atomization energy at 0 K (kcal/mol): -1392.7938760401
Atomization energy at 298.15 K (kcal/mol): -1401.6335953231
Atomization enthalpy at 298.15 K (kcal/mol): -1409.338150825
Atomization free energy at 298.15 K (kcal/mol): -1297.7570104811