Molecule SMILES: C1C2C3OC4COC13C24
Rotational constants A, B, C (GHz): 3.13519, 2.20671, 1.74787
Dipole moment mu (Debye): 1.4905
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 816.3211
Zero-point vibrational energy (Hartree): 0.139051
Internal energy at 0 K (Hartree): -421.755561
Internal energy at 298.15 K (Hartree): -421.749847
Enthalpy at 298.15 K (Hartree): -421.748903
Free energy at 298.15 K (Hartree): -421.785275
Heat capacity at 298.15 K (cal/mol K): 25.003
Atomization energy at 0 K (kcal/mol): -1692.2756838351
Atomization energy at 298.15 K (kcal/mol): -1703.79988662
Atomization enthalpy at 298.15 K (kcal/mol): -1713.282802628
Atomization free energy at 298.15 K (kcal/mol): -1574.781526184