Molecule SMILES: Cc1c([nH]c(=O)o1)OC
Rotational constants A, B, C (GHz): 2.55534, 1.3729, 0.93955
Dipole moment mu (Debye): 4.953
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1218.3285
Zero-point vibrational energy (Hartree): 0.12297
Internal energy at 0 K (Hartree): -475.069592
Internal energy at 298.15 K (Hartree): -475.060521
Enthalpy at 298.15 K (Hartree): -475.059577
Free energy at 298.15 K (Hartree): -475.103858
Heat capacity at 298.15 K (cal/mol K): 31.915
Atomization energy at 0 K (kcal/mol): -1604.0529385071
Atomization energy at 298.15 K (kcal/mol): -1612.5807858171
Atomization enthalpy at 298.15 K (kcal/mol): -1621.47070582
Atomization free energy at 298.15 K (kcal/mol): -1495.536552119