Molecule SMILES: C1CC23COCCC12O3
Rotational constants A, B, C (GHz): 2.97925, 1.6928, 1.37
Dipole moment mu (Debye): 1.2614
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 993.0348
Zero-point vibrational energy (Hartree): 0.16112
Internal energy at 0 K (Hartree): -422.993748
Internal energy at 298.15 K (Hartree): -422.98652
Enthalpy at 298.15 K (Hartree): -422.985576
Free energy at 298.15 K (Hartree): -423.02505
Heat capacity at 298.15 K (cal/mol K): 29.475
Atomization energy at 0 K (kcal/mol): -1841.3975501041
Atomization energy at 298.15 K (kcal/mol): -1853.748809751
Atomization enthalpy at 298.15 K (kcal/mol): -1864.417717769
Atomization free energy at 298.15 K (kcal/mol): -1711.5289149731