Molecule SMILES: C1CC23OC(C4OC24)C13
Rotational constants A, B, C (GHz): 4.0242, 1.66649, 1.51218
Dipole moment mu (Debye): 3.1923
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 896.7541
Zero-point vibrational energy (Hartree): 0.137221
Internal energy at 0 K (Hartree): -421.720036
Internal energy at 298.15 K (Hartree): -421.713912
Enthalpy at 298.15 K (Hartree): -421.712968
Free energy at 298.15 K (Hartree): -421.750108
Heat capacity at 298.15 K (cal/mol K): 26.431
Atomization energy at 0 K (kcal/mol): -1669.9834266101
Atomization energy at 298.15 K (kcal/mol): -1681.250350705
Atomization enthalpy at 298.15 K (kcal/mol): -1690.733266713
Atomization free energy at 298.15 K (kcal/mol): -1552.713917181