Molecule SMILES: Cc1cc(on1)OC=O
Rotational constants A, B, C (GHz): 7.18415, 0.83832, 0.76253
Dipole moment mu (Debye): 3.2634
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1412.8484
Zero-point vibrational energy (Hartree): 0.099307
Internal energy at 0 K (Hartree): -473.840123
Internal energy at 298.15 K (Hartree): -473.83188
Enthalpy at 298.15 K (Hartree): -473.830936
Free energy at 298.15 K (Hartree): -473.873912
Heat capacity at 298.15 K (cal/mol K): 28.58
Atomization energy at 0 K (kcal/mol): -1460.4016957001
Atomization energy at 298.15 K (kcal/mol): -1467.6720149741
Atomization enthalpy at 298.15 K (kcal/mol): -1475.375942967
Atomization free energy at 298.15 K (kcal/mol): -1364.956949291