Molecule SMILES: OC1(CC2OC12)C=O
Rotational constants A, B, C (GHz): 4.55055, 1.61886, 1.50379
Dipole moment mu (Debye): 2.9867
Isotropic polarizability alpha (Bohr^3): 58.3
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 839.5593
Zero-point vibrational energy (Hartree): 0.105343
Internal energy at 0 K (Hartree): -419.636223
Internal energy at 298.15 K (Hartree): -419.629225
Enthalpy at 298.15 K (Hartree): -419.628281
Free energy at 298.15 K (Hartree): -419.667422
Heat capacity at 298.15 K (cal/mol K): 26.35
Atomization energy at 0 K (kcal/mol): -1384.904832892
Atomization energy at 298.15 K (kcal/mol): -1392.956400871
Atomization enthalpy at 298.15 K (kcal/mol): -1400.660956373
Atomization free energy at 298.15 K (kcal/mol): -1290.584582611