Molecule SMILES: CC1OC(C2CO2)C1O
Rotational constants A, B, C (GHz): 2.43839, 1.4671, 1.34462
Dipole moment mu (Debye): 1.399
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1069.288
Zero-point vibrational energy (Hartree): 0.158624
Internal energy at 0 K (Hartree): -460.122002
Internal energy at 298.15 K (Hartree): -460.113374
Enthalpy at 298.15 K (Hartree): -460.11243
Free energy at 298.15 K (Hartree): -460.155352
Heat capacity at 298.15 K (cal/mol K): 32.59
Atomization energy at 0 K (kcal/mol): -1785.2022366271
Atomization energy at 298.15 K (kcal/mol): -1796.6743561651
Atomization enthalpy at 298.15 K (kcal/mol): -1807.343264183
Atomization free energy at 298.15 K (kcal/mol): -1656.3627162561