Molecule SMILES: C1C2COC3C4OC23C14
Rotational constants A, B, C (GHz): 2.53284, 1.7217, 1.4959
Dipole moment mu (Debye): 2.0705
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 951.2324
Zero-point vibrational energy (Hartree): 0.137563
Internal energy at 0 K (Hartree): -421.827202
Internal energy at 298.15 K (Hartree): -421.819881
Enthalpy at 298.15 K (Hartree): -421.818937
Free energy at 298.15 K (Hartree): -421.859078
Heat capacity at 298.15 K (cal/mol K): 28.404
Atomization energy at 0 K (kcal/mol): -1737.2310561041
Atomization energy at 298.15 K (kcal/mol): -1747.746851926
Atomization enthalpy at 298.15 K (kcal/mol): -1757.229767934
Atomization free energy at 298.15 K (kcal/mol): -1621.093572911