Molecule SMILES: C1OC23C4C5C4C12OC35
Rotational constants A, B, C (GHz): 3.35827, 2.20402, 1.9361
Dipole moment mu (Debye): 1.9711
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 757.927
Zero-point vibrational energy (Hartree): 0.11382
Internal energy at 0 K (Hartree): -420.470117
Internal energy at 298.15 K (Hartree): -420.464552
Enthalpy at 298.15 K (Hartree): -420.463608
Free energy at 298.15 K (Hartree): -420.499656
Heat capacity at 298.15 K (cal/mol K): 24.085
Atomization energy at 0 K (kcal/mol): -1513.4996247531
Atomization energy at 298.15 K (kcal/mol): -1523.3402208911
Atomization enthalpy at 298.15 K (kcal/mol): -1531.637144889
Atomization free energy at 298.15 K (kcal/mol): -1409.266614799