Molecule SMILES: CC12OC34COC(C13)C24
Rotational constants A, B, C (GHz): 4.11227, 1.61395, 1.37566
Dipole moment mu (Debye): 1.4298
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 943.4255
Zero-point vibrational energy (Hartree): 0.135786
Internal energy at 0 K (Hartree): -421.707193
Internal energy at 298.15 K (Hartree): -421.700381
Enthalpy at 298.15 K (Hartree): -421.699437
Free energy at 298.15 K (Hartree): -421.737935
Heat capacity at 298.15 K (cal/mol K): 28.113
Atomization energy at 0 K (kcal/mol): -1661.9243285231
Atomization energy at 298.15 K (kcal/mol): -1672.759526426
Atomization enthalpy at 298.15 K (kcal/mol): -1682.242442434
Atomization free energy at 298.15 K (kcal/mol): -1545.0752501241