Molecule SMILES: c1c(c(c[nH]1)OC=O)O
Rotational constants A, B, C (GHz): 3.27557, 1.14476, 0.8764
Dipole moment mu (Debye): 4.3772
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1227.8299
Zero-point vibrational energy (Hartree): 0.100615
Internal energy at 0 K (Hartree): -473.862907
Internal energy at 298.15 K (Hartree): -473.854667
Enthalpy at 298.15 K (Hartree): -473.853723
Free energy at 298.15 K (Hartree): -473.896351
Heat capacity at 298.15 K (cal/mol K): 29.832
Atomization energy at 0 K (kcal/mol): -1474.6988607561
Atomization energy at 298.15 K (kcal/mol): -1481.9710625571
Atomization enthalpy at 298.15 K (kcal/mol): -1489.67499055
Atomization free energy at 298.15 K (kcal/mol): -1379.037623742