Molecule SMILES: CC12COC(CO1)C2O
Rotational constants A, B, C (GHz): 2.20276, 1.97226, 1.58914
Dipole moment mu (Debye): 2.0216
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 951.8443
Zero-point vibrational energy (Hartree): 0.159835
Internal energy at 0 K (Hartree): -460.160745
Internal energy at 298.15 K (Hartree): -460.152741
Enthalpy at 298.15 K (Hartree): -460.151797
Free energy at 298.15 K (Hartree): -460.19261
Heat capacity at 298.15 K (cal/mol K): 31.73
Atomization energy at 0 K (kcal/mol): -1809.5138178141
Atomization energy at 298.15 K (kcal/mol): -1821.3775029681
Atomization enthalpy at 298.15 K (kcal/mol): -1832.046410986
Atomization free energy at 298.15 K (kcal/mol): -1679.742446578