Molecule SMILES: CC1OC2(CC12O)C=O
Rotational constants A, B, C (GHz): 2.6207, 1.35844, 1.09428
Dipole moment mu (Debye): 5.3919
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1144.1581
Zero-point vibrational energy (Hartree): 0.132555
Internal energy at 0 K (Hartree): -458.926871
Internal energy at 298.15 K (Hartree): -458.917839
Enthalpy at 298.15 K (Hartree): -458.916894
Free energy at 298.15 K (Hartree): -458.960568
Heat capacity at 298.15 K (cal/mol K): 33.061
Atomization energy at 0 K (kcal/mol): -1663.0983978621
Atomization energy at 298.15 K (kcal/mol): -1672.5398982761
Atomization enthalpy at 298.15 K (kcal/mol): -1682.0221867751
Atomization free energy at 298.15 K (kcal/mol): -1547.8475848861