Molecule SMILES: OC1CC2OC(=O)C12O
Rotational constants A, B, C (GHz): 2.15155, 1.66041, 1.54396
Dipole moment mu (Debye): 2.8365
Isotropic polarizability alpha (Bohr^3): 60.78
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 954.6149
Zero-point vibrational energy (Hartree): 0.111298
Internal energy at 0 K (Hartree): -494.897128
Internal energy at 298.15 K (Hartree): -494.888969
Enthalpy at 298.15 K (Hartree): -494.888025
Free energy at 298.15 K (Hartree): -494.929991
Heat capacity at 298.15 K (cal/mol K): 30.193
Atomization energy at 0 K (kcal/mol): -1508.1011648261
Atomization energy at 298.15 K (kcal/mol): -1516.3127476
Atomization enthalpy at 298.15 K (kcal/mol): -1524.6096715981
Atomization free energy at 298.15 K (kcal/mol): -1405.441947444