Molecule SMILES: C1C2OC3C4OC4C2C13
Rotational constants A, B, C (GHz): 3.68662, 1.83726, 1.6959
Dipole moment mu (Debye): 1.2835
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 838.5056
Zero-point vibrational energy (Hartree): 0.139508
Internal energy at 0 K (Hartree): -421.783005
Internal energy at 298.15 K (Hartree): -421.777376
Enthalpy at 298.15 K (Hartree): -421.776432
Free energy at 298.15 K (Hartree): -421.812668
Heat capacity at 298.15 K (cal/mol K): 24.784
Atomization energy at 0 K (kcal/mol): -1709.4970408311
Atomization energy at 298.15 K (kcal/mol): -1721.074581881
Atomization enthalpy at 298.15 K (kcal/mol): -1730.557497889
Atomization free energy at 298.15 K (kcal/mol): -1591.970880221