Molecule SMILES: Cc1c[nH]cc(c1=O)O
Rotational constants A, B, C (GHz): 2.3723, 1.77985, 1.02325
Dipole moment mu (Debye): 6.9538
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1109.0666
Zero-point vibrational energy (Hartree): 0.12514
Internal energy at 0 K (Hartree): -437.943594
Internal energy at 298.15 K (Hartree): -437.935297
Enthalpy at 298.15 K (Hartree): -437.934353
Free energy at 298.15 K (Hartree): -437.976155
Heat capacity at 298.15 K (cal/mol K): 31.541
Atomization energy at 0 K (kcal/mol): -1661.6639122881
Atomization energy at 298.15 K (kcal/mol): -1670.678079073
Atomization enthalpy at 298.15 K (kcal/mol): -1679.567999076
Atomization free energy at 298.15 K (kcal/mol): -1552.333646727