Molecule SMILES: O=CC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.89014, 1.51341, 1.45346
Dipole moment mu (Debye): 3.2777
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 888.829
Zero-point vibrational energy (Hartree): 0.13157
Internal energy at 0 K (Hartree): -383.725496
Internal energy at 298.15 K (Hartree): -383.718903
Enthalpy at 298.15 K (Hartree): -383.717958
Free energy at 298.15 K (Hartree): -383.756607
Heat capacity at 298.15 K (cal/mol K): 25.181
Atomization energy at 0 K (kcal/mol): -1577.2576766981
Atomization energy at 298.15 K (kcal/mol): -1587.3411188191
Atomization enthalpy at 298.15 K (kcal/mol): -1596.231038822
Atomization free energy at 298.15 K (kcal/mol): -1469.767267525