Molecule SMILES: CC12OCC(C1O)C2=O
Rotational constants A, B, C (GHz): 2.27432, 1.76538, 1.47727
Dipole moment mu (Debye): 3.0553
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 972.3472
Zero-point vibrational energy (Hartree): 0.134828
Internal energy at 0 K (Hartree): -458.946188
Internal energy at 298.15 K (Hartree): -458.937907
Enthalpy at 298.15 K (Hartree): -458.936962
Free energy at 298.15 K (Hartree): -458.978631
Heat capacity at 298.15 K (cal/mol K): 31.449
Atomization energy at 0 K (kcal/mol): -1675.2199892151
Atomization energy at 298.15 K (kcal/mol): -1685.132748888
Atomization enthalpy at 298.15 K (kcal/mol): -1694.615037387
Atomization free energy at 298.15 K (kcal/mol): -1559.182279953