Molecule SMILES: Cc1cc(cn1C=O)O
Rotational constants A, B, C (GHz): 2.47925, 1.39746, 0.89872
Dipole moment mu (Debye): 4.3817
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1228.2959
Zero-point vibrational energy (Hartree): 0.124033
Internal energy at 0 K (Hartree): -437.94258
Internal energy at 298.15 K (Hartree): -437.93408
Enthalpy at 298.15 K (Hartree): -437.933136
Free energy at 298.15 K (Hartree): -437.975547
Heat capacity at 298.15 K (cal/mol K): 31.48
Atomization energy at 0 K (kcal/mol): -1661.0276181621
Atomization energy at 298.15 K (kcal/mol): -1669.91440062
Atomization enthalpy at 298.15 K (kcal/mol): -1678.804320623
Atomization free energy at 298.15 K (kcal/mol): -1551.952121255