Molecule SMILES: CC1(O)C2COC2C1=O
Rotational constants A, B, C (GHz): 2.3684, 1.68706, 1.33987
Dipole moment mu (Debye): 2.5698
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1008.5967
Zero-point vibrational energy (Hartree): 0.134157
Internal energy at 0 K (Hartree): -458.931238
Internal energy at 298.15 K (Hartree): -458.922735
Enthalpy at 298.15 K (Hartree): -458.921791
Free energy at 298.15 K (Hartree): -458.964446
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1665.8387296651
Atomization energy at 298.15 K (kcal/mol): -1675.61218234
Atomization enthalpy at 298.15 K (kcal/mol): -1685.095098348
Atomization free energy at 298.15 K (kcal/mol): -1550.281064788