Molecule SMILES: O=CC1=CC2CC1CO2
Rotational constants A, B, C (GHz): 3.51872, 1.32601, 1.22933
Dipole moment mu (Debye): 2.4568
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1046.3196
Zero-point vibrational energy (Hartree): 0.13798
Internal energy at 0 K (Hartree): -421.837692
Internal energy at 298.15 K (Hartree): -421.830698
Enthalpy at 298.15 K (Hartree): -421.829754
Free energy at 298.15 K (Hartree): -421.869294
Heat capacity at 298.15 K (cal/mol K): 27.496
Atomization energy at 0 K (kcal/mol): -1743.8136255141
Atomization energy at 298.15 K (kcal/mol): -1754.534616779
Atomization enthalpy at 298.15 K (kcal/mol): -1764.017532787
Atomization free energy at 298.15 K (kcal/mol): -1627.5042048551