Molecule SMILES: CC1=CC2(CO2)CC1
Rotational constants A, B, C (GHz): 4.58114, 1.46179, 1.22445
Dipole moment mu (Debye): 2.1961
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1025.2001
Zero-point vibrational energy (Hartree): 0.153642
Internal energy at 0 K (Hartree): -347.807788
Internal energy at 298.15 K (Hartree): -347.80004
Enthalpy at 298.15 K (Hartree): -347.799096
Free energy at 298.15 K (Hartree): -347.840256
Heat capacity at 298.15 K (cal/mol K): 29.152
Atomization energy at 0 K (kcal/mol): -1765.2298801751
Atomization energy at 298.15 K (kcal/mol): -1776.3662823981
Atomization enthalpy at 298.15 K (kcal/mol): -1786.44282192
Atomization free energy at 298.15 K (kcal/mol): -1645.4760626151