Molecule SMILES: OC12CC(=O)C1OCC2
Rotational constants A, B, C (GHz): 2.29381, 1.78961, 1.30399
Dipole moment mu (Debye): 4.0653
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1001.0975
Zero-point vibrational energy (Hartree): 0.135318
Internal energy at 0 K (Hartree): -458.964275
Internal energy at 298.15 K (Hartree): -458.956393
Enthalpy at 298.15 K (Hartree): -458.955449
Free energy at 298.15 K (Hartree): -458.996758
Heat capacity at 298.15 K (cal/mol K): 30.481
Atomization energy at 0 K (kcal/mol): -1686.5697444981
Atomization energy at 298.15 K (kcal/mol): -1696.732880262
Atomization enthalpy at 298.15 K (kcal/mol): -1706.2157962701
Atomization free energy at 298.15 K (kcal/mol): -1570.557135596