Molecule SMILES: c1c(c(c[nH]1)O)C=O
Rotational constants A, B, C (GHz): 3.3879, 1.90147, 1.21791
Dipole moment mu (Debye): 5.8404
Isotropic polarizability alpha (Bohr^3): 63.42
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 903.5142
Zero-point vibrational energy (Hartree): 0.096411
Internal energy at 0 K (Hartree): -398.64233
Internal energy at 298.15 K (Hartree): -398.635246
Enthalpy at 298.15 K (Hartree): -398.634302
Free energy at 298.15 K (Hartree): -398.673552
Heat capacity at 298.15 K (cal/mol K): 26.208
Atomization energy at 0 K (kcal/mol): -1376.808711774
Atomization energy at 298.15 K (kcal/mol): -1383.917761235
Atomization enthalpy at 298.15 K (kcal/mol): -1391.029320732
Atomization free energy at 298.15 K (kcal/mol): -1289.136291839