Molecule SMILES: OCC12OC3C4C3C1C24
Rotational constants A, B, C (GHz): 3.98222, 1.45477, 1.33533
Dipole moment mu (Debye): 1.9989
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 977.6201
Zero-point vibrational energy (Hartree): 0.136988
Internal energy at 0 K (Hartree): -421.760258
Internal energy at 298.15 K (Hartree): -421.753342
Enthalpy at 298.15 K (Hartree): -421.752397
Free energy at 298.15 K (Hartree): -421.791693
Heat capacity at 298.15 K (cal/mol K): 28.008
Atomization energy at 0 K (kcal/mol): -1695.2230936081
Atomization energy at 298.15 K (kcal/mol): -1705.993030575
Atomization enthalpy at 298.15 K (kcal/mol): -1715.475319074
Atomization free energy at 298.15 K (kcal/mol): -1578.808878946