Molecule SMILES: C1C2COCC3OC1C23
Rotational constants A, B, C (GHz): 2.81646, 1.96043, 1.44131
Dipole moment mu (Debye): 1.5495
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 936.6685
Zero-point vibrational energy (Hartree): 0.162497
Internal energy at 0 K (Hartree): -422.990909
Internal energy at 298.15 K (Hartree): -422.984172
Enthalpy at 298.15 K (Hartree): -422.983228
Free energy at 298.15 K (Hartree): -423.022061
Heat capacity at 298.15 K (cal/mol K): 27.593
Atomization energy at 0 K (kcal/mol): -1839.6160520531
Atomization energy at 298.15 K (kcal/mol): -1852.275418619
Atomization enthalpy at 298.15 K (kcal/mol): -1862.944326637
Atomization free energy at 298.15 K (kcal/mol): -1709.653290572