Molecule SMILES: OC1CC23COC2C1O3
Rotational constants A, B, C (GHz): 3.8681, 1.40759, 1.34035
Dipole moment mu (Debye): 1.3591
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 979.504
Zero-point vibrational energy (Hartree): 0.13612
Internal energy at 0 K (Hartree): -458.817136
Internal energy at 298.15 K (Hartree): -458.810189
Enthalpy at 298.15 K (Hartree): -458.809245
Free energy at 298.15 K (Hartree): -458.848164
Heat capacity at 298.15 K (cal/mol K): 28.731
Atomization energy at 0 K (kcal/mol): -1594.2386977471
Atomization energy at 298.15 K (kcal/mol): -1604.9885544261
Atomization enthalpy at 298.15 K (kcal/mol): -1614.471470434
Atomization free energy at 298.15 K (kcal/mol): -1477.3130632501