Molecule SMILES: CC1=CC(=O)C2(CO2)C1
Rotational constants A, B, C (GHz): 2.97619, 1.37572, 1.01588
Dipole moment mu (Debye): 4.7207
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1169.096
Zero-point vibrational energy (Hartree): 0.135004
Internal energy at 0 K (Hartree): -421.847976
Internal energy at 298.15 K (Hartree): -421.839741
Enthalpy at 298.15 K (Hartree): -421.838797
Free energy at 298.15 K (Hartree): -421.880996
Heat capacity at 298.15 K (cal/mol K): 30.729
Atomization energy at 0 K (kcal/mol): -1750.2669280701
Atomization energy at 298.15 K (kcal/mol): -1760.209180666
Atomization enthalpy at 298.15 K (kcal/mol): -1769.692096674
Atomization free energy at 298.15 K (kcal/mol): -1634.847315173