Molecule SMILES: OC1C2CC(CO2)C1=O
Rotational constants A, B, C (GHz): 2.43971, 1.88861, 1.50658
Dipole moment mu (Debye): 2.7798
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 926.8771
Zero-point vibrational energy (Hartree): 0.137559
Internal energy at 0 K (Hartree): -458.979162
Internal energy at 298.15 K (Hartree): -458.971903
Enthalpy at 298.15 K (Hartree): -458.970959
Free energy at 298.15 K (Hartree): -459.010805
Heat capacity at 298.15 K (cal/mol K): 28.598
Atomization energy at 0 K (kcal/mol): -1695.9114709811
Atomization energy at 298.15 K (kcal/mol): -1706.465544852
Atomization enthalpy at 298.15 K (kcal/mol): -1715.94846086
Atomization free energy at 298.15 K (kcal/mol): -1579.3717545191