Molecule SMILES: CC1C2OC1C2(O)CO
Rotational constants A, B, C (GHz): 3.77886, 1.1464, 1.02306
Dipole moment mu (Debye): 1.842
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1216.267
Zero-point vibrational energy (Hartree): 0.157455
Internal energy at 0 K (Hartree): -460.085465
Internal energy at 298.15 K (Hartree): -460.076629
Enthalpy at 298.15 K (Hartree): -460.075684
Free energy at 298.15 K (Hartree): -460.118523
Heat capacity at 298.15 K (cal/mol K): 34.216
Atomization energy at 0 K (kcal/mol): -1762.2749402941
Atomization energy at 298.15 K (kcal/mol): -1773.6165379601
Atomization enthalpy at 298.15 K (kcal/mol): -1784.2848184691
Atomization free energy at 298.15 K (kcal/mol): -1633.2521872951