Molecule SMILES: CC12OC1C1C3OC1C23
Rotational constants A, B, C (GHz): 3.81668, 1.57228, 1.39199
Dipole moment mu (Debye): 2.1927
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 948.0119
Zero-point vibrational energy (Hartree): 0.136051
Internal energy at 0 K (Hartree): -421.736082
Internal energy at 298.15 K (Hartree): -421.729367
Enthalpy at 298.15 K (Hartree): -421.728422
Free energy at 298.15 K (Hartree): -421.766858
Heat capacity at 298.15 K (cal/mol K): 27.706
Atomization energy at 0 K (kcal/mol): -1680.0524360241
Atomization energy at 298.15 K (kcal/mol): -1690.9485023001
Atomization enthalpy at 298.15 K (kcal/mol): -1700.430790799
Atomization free energy at 298.15 K (kcal/mol): -1563.224692931