Molecule SMILES: C1OC23CC4OC2C4C13
Rotational constants A, B, C (GHz): 3.70484, 1.73463, 1.63373
Dipole moment mu (Debye): 2.3067
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 864.9833
Zero-point vibrational energy (Hartree): 0.138265
Internal energy at 0 K (Hartree): -421.722207
Internal energy at 298.15 K (Hartree): -421.71631
Enthalpy at 298.15 K (Hartree): -421.715366
Free energy at 298.15 K (Hartree): -421.752111
Heat capacity at 298.15 K (cal/mol K): 25.604
Atomization energy at 0 K (kcal/mol): -1671.3457486491
Atomization energy at 298.15 K (kcal/mol): -1682.7551172871
Atomization enthalpy at 298.15 K (kcal/mol): -1692.238033295
Atomization free energy at 298.15 K (kcal/mol): -1553.9708177081