Molecule SMILES: O=CC1=CC2CCC1O2
Rotational constants A, B, C (GHz): 3.45319, 1.35014, 1.23458
Dipole moment mu (Debye): 3.2865
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1045.8139
Zero-point vibrational energy (Hartree): 0.137982
Internal energy at 0 K (Hartree): -421.840894
Internal energy at 298.15 K (Hartree): -421.833823
Enthalpy at 298.15 K (Hartree): -421.832879
Free energy at 298.15 K (Hartree): -421.872635
Heat capacity at 298.15 K (cal/mol K): 27.581
Atomization energy at 0 K (kcal/mol): -1745.8229093321
Atomization energy at 298.15 K (kcal/mol): -1756.4955824041
Atomization enthalpy at 298.15 K (kcal/mol): -1765.978498412
Atomization free energy at 298.15 K (kcal/mol): -1629.600712424