Molecule SMILES: CC1=CC2CC1C(=O)O2
Rotational constants A, B, C (GHz): 2.50798, 1.80757, 1.38644
Dipole moment mu (Debye): 4.3215
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 980.0718
Zero-point vibrational energy (Hartree): 0.137777
Internal energy at 0 K (Hartree): -421.872227
Internal energy at 298.15 K (Hartree): -421.86508
Enthalpy at 298.15 K (Hartree): -421.864135
Free energy at 298.15 K (Hartree): -421.903718
Heat capacity at 298.15 K (cal/mol K): 28.347
Atomization energy at 0 K (kcal/mol): -1765.4846488291
Atomization energy at 298.15 K (kcal/mol): -1776.1096312171
Atomization enthalpy at 298.15 K (kcal/mol): -1785.591919716
Atomization free energy at 298.15 K (kcal/mol): -1649.1055746711