Molecule SMILES: c1c(c(co1)C=O)CO
Rotational constants A, B, C (GHz): 2.63729, 1.24611, 0.85074
Dipole moment mu (Debye): 3.2212
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1261.2815
Zero-point vibrational energy (Hartree): 0.111996
Internal energy at 0 K (Hartree): -457.790602
Internal energy at 298.15 K (Hartree): -457.782162
Enthalpy at 298.15 K (Hartree): -457.781218
Free energy at 298.15 K (Hartree): -457.824467
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1577.9309938551
Atomization energy at 298.15 K (kcal/mol): -1585.9668741091
Atomization enthalpy at 298.15 K (kcal/mol): -1594.2637981071
Atomization free energy at 298.15 K (kcal/mol): -1476.1565641631