Molecule SMILES: Cc1c(cc([nH]1)C=O)O
Rotational constants A, B, C (GHz): 3.5196, 1.07678, 0.82879
Dipole moment mu (Debye): 3.6867
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1319.7754
Zero-point vibrational energy (Hartree): 0.123481
Internal energy at 0 K (Hartree): -437.942195
Internal energy at 298.15 K (Hartree): -437.93318
Enthalpy at 298.15 K (Hartree): -437.932236
Free energy at 298.15 K (Hartree): -437.976462
Heat capacity at 298.15 K (cal/mol K): 32.184
Atomization energy at 0 K (kcal/mol): -1660.7860271971
Atomization energy at 298.15 K (kcal/mol): -1669.34964252
Atomization enthalpy at 298.15 K (kcal/mol): -1678.239562523
Atomization free energy at 298.15 K (kcal/mol): -1552.5262919901