Molecule SMILES: c1c(c(c([nH]1)O)C=O)O
Rotational constants A, B, C (GHz): 2.50382, 1.63799, 0.9902
Dipole moment mu (Debye): 4.6541
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1088.5027
Zero-point vibrational energy (Hartree): 0.101297
Internal energy at 0 K (Hartree): -473.874218
Internal energy at 298.15 K (Hartree): -473.866273
Enthalpy at 298.15 K (Hartree): -473.865328
Free energy at 298.15 K (Hartree): -473.90645
Heat capacity at 298.15 K (cal/mol K): 29.945
Atomization energy at 0 K (kcal/mol): -1481.7966150551
Atomization energy at 298.15 K (kcal/mol): -1489.253932011
Atomization enthalpy at 298.15 K (kcal/mol): -1496.957232495
Atomization free energy at 298.15 K (kcal/mol): -1385.374837133