Molecule SMILES: OC12CC3C4OC4C1C23
Rotational constants A, B, C (GHz): 3.41004, 1.63398, 1.51601
Dipole moment mu (Debye): 0.9492
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 910.9123
Zero-point vibrational energy (Hartree): 0.137278
Internal energy at 0 K (Hartree): -421.76564
Internal energy at 298.15 K (Hartree): -421.75907
Enthalpy at 298.15 K (Hartree): -421.758125
Free energy at 298.15 K (Hartree): -421.796139
Heat capacity at 298.15 K (cal/mol K): 27.898
Atomization energy at 0 K (kcal/mol): -1698.6003470461
Atomization energy at 298.15 K (kcal/mol): -1709.5874021271
Atomization enthalpy at 298.15 K (kcal/mol): -1719.069690626
Atomization free energy at 298.15 K (kcal/mol): -1581.59878396