Molecule SMILES: OC12C3OC1C3C21OC1
Rotational constants A, B, C (GHz): 3.25676, 1.60969, 1.32792
Dipole moment mu (Debye): 1.5244
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 945.7082
Zero-point vibrational energy (Hartree): 0.110977
Internal energy at 0 K (Hartree): -457.630042
Internal energy at 298.15 K (Hartree): -457.623017
Enthalpy at 298.15 K (Hartree): -457.622073
Free energy at 298.15 K (Hartree): -457.661244
Heat capacity at 298.15 K (cal/mol K): 27.967
Atomization energy at 0 K (kcal/mol): -1477.1781488151
Atomization energy at 298.15 K (kcal/mol): -1486.101954304
Atomization enthalpy at 298.15 K (kcal/mol): -1494.398878302
Atomization free energy at 298.15 K (kcal/mol): -1373.7326626561