Molecule SMILES: O=C1CC2CC1O2
Rotational constants A, B, C (GHz): 5.25318, 2.74226, 2.46999
Dipole moment mu (Debye): 2.9155
Isotropic polarizability alpha (Bohr^3): 53.03
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 579.4051
Zero-point vibrational energy (Hartree): 0.103092
Internal energy at 0 K (Hartree): -344.442225
Internal energy at 298.15 K (Hartree): -344.436972
Enthalpy at 298.15 K (Hartree): -344.436028
Free energy at 298.15 K (Hartree): -344.471156
Heat capacity at 298.15 K (cal/mol K): 20.545
Atomization energy at 0 K (kcal/mol): -1303.6932456211
Atomization energy at 298.15 K (kcal/mol): -1311.9512640611
Atomization enthalpy at 298.15 K (kcal/mol): -1319.063451067
Atomization free energy at 298.15 K (kcal/mol): -1217.332947005