Molecule SMILES: CC(O)C12OC1C1OC21
Rotational constants A, B, C (GHz): 3.51767, 1.30616, 1.12635
Dipole moment mu (Debye): 2.119
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1096.5961
Zero-point vibrational energy (Hartree): 0.133268
Internal energy at 0 K (Hartree): -458.861181
Internal energy at 298.15 K (Hartree): -458.853023
Enthalpy at 298.15 K (Hartree): -458.852079
Free energy at 298.15 K (Hartree): -458.893877
Heat capacity at 298.15 K (cal/mol K): 31.467
Atomization energy at 0 K (kcal/mol): -1621.8773316521
Atomization energy at 298.15 K (kcal/mol): -1631.867274932
Atomization enthalpy at 298.15 K (kcal/mol): -1641.35019094
Atomization free energy at 298.15 K (kcal/mol): -1505.998382167