Molecule SMILES: COC12C3OC(C13)C2O
Rotational constants A, B, C (GHz): 2.70415, 1.66184, 1.32629
Dipole moment mu (Debye): 1.1529
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 994.8773
Zero-point vibrational energy (Hartree): 0.135002
Internal energy at 0 K (Hartree): -458.873876
Internal energy at 298.15 K (Hartree): -458.865995
Enthalpy at 298.15 K (Hartree): -458.865051
Free energy at 298.15 K (Hartree): -458.906361
Heat capacity at 298.15 K (cal/mol K): 30.182
Atomization energy at 0 K (kcal/mol): -1629.8435584071
Atomization energy at 298.15 K (kcal/mol): -1640.00732168
Atomization enthalpy at 298.15 K (kcal/mol): -1649.490237688
Atomization free energy at 298.15 K (kcal/mol): -1513.832204523