Molecule SMILES: Cc1c(c(c[nH]1)C=O)O
Rotational constants A, B, C (GHz): 3.32502, 1.20398, 0.88883
Dipole moment mu (Debye): 6.1972
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1247.8575
Zero-point vibrational energy (Hartree): 0.123629
Internal energy at 0 K (Hartree): -437.937837
Internal energy at 298.15 K (Hartree): -437.928769
Enthalpy at 298.15 K (Hartree): -437.927825
Free energy at 298.15 K (Hartree): -437.972163
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -1658.0513429751
Atomization energy at 298.15 K (kcal/mol): -1666.581700321
Atomization enthalpy at 298.15 K (kcal/mol): -1675.471620324
Atomization free energy at 298.15 K (kcal/mol): -1549.8286307991