Molecule SMILES: OC(C=O)C12CC1OC2
Rotational constants A, B, C (GHz): 3.42293, 1.09572, 1.04424
Dipole moment mu (Debye): 2.4391
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1182.6889
Zero-point vibrational energy (Hartree): 0.134181
Internal energy at 0 K (Hartree): -458.916187
Internal energy at 298.15 K (Hartree): -458.907849
Enthalpy at 298.15 K (Hartree): -458.906905
Free energy at 298.15 K (Hartree): -458.949737
Heat capacity at 298.15 K (cal/mol K): 30.9
Atomization energy at 0 K (kcal/mol): -1656.3940917061
Atomization energy at 298.15 K (kcal/mol): -1666.271083366
Atomization enthalpy at 298.15 K (kcal/mol): -1675.753999374
Atomization free energy at 298.15 K (kcal/mol): -1541.0510349071