Molecule SMILES: C1C2(CO1)COCOC2
Rotational constants A, B, C (GHz): 3.40028, 1.28205, 1.15306
Dipole moment mu (Debye): 2.0192
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1108.094
Zero-point vibrational energy (Hartree): 0.161247
Internal energy at 0 K (Hartree): -460.13438
Internal energy at 298.15 K (Hartree): -460.126655
Enthalpy at 298.15 K (Hartree): -460.125711
Free energy at 298.15 K (Hartree): -460.167277
Heat capacity at 298.15 K (cal/mol K): 29.253
Atomization energy at 0 K (kcal/mol): -1792.9695430291
Atomization energy at 298.15 K (kcal/mol): -1805.0083031941
Atomization enthalpy at 298.15 K (kcal/mol): -1815.6772112121
Atomization free energy at 298.15 K (kcal/mol): -1663.8457610811