Molecule SMILES: CC1OC2CC(=O)C12O
Rotational constants A, B, C (GHz): 2.22261, 1.61112, 1.46034
Dipole moment mu (Debye): 0.5951
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1007.2045
Zero-point vibrational energy (Hartree): 0.133593
Internal energy at 0 K (Hartree): -458.946724
Internal energy at 298.15 K (Hartree): -458.938164
Enthalpy at 298.15 K (Hartree): -458.93722
Free energy at 298.15 K (Hartree): -458.979889
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -1675.5563340391
Atomization energy at 298.15 K (kcal/mol): -1685.2940187011
Atomization enthalpy at 298.15 K (kcal/mol): -1694.776934709
Atomization free energy at 298.15 K (kcal/mol): -1559.971686275