Molecule SMILES: O=C1CC2CC(C1)O2
Rotational constants A, B, C (GHz): 3.95049, 1.9945, 1.69094
Dipole moment mu (Debye): 2.3717
Isotropic polarizability alpha (Bohr^3): 63.39
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 793.6853
Zero-point vibrational energy (Hartree): 0.132069
Internal energy at 0 K (Hartree): -383.753053
Internal energy at 298.15 K (Hartree): -383.746722
Enthalpy at 298.15 K (Hartree): -383.745778
Free energy at 298.15 K (Hartree): -383.783672
Heat capacity at 298.15 K (cal/mol K): 25.045
Atomization energy at 0 K (kcal/mol): -1594.5499422111
Atomization energy at 298.15 K (kcal/mol): -1604.79779169
Atomization enthalpy at 298.15 K (kcal/mol): -1613.688339202
Atomization free energy at 298.15 K (kcal/mol): -1486.7507986101