Molecule SMILES: Cc1ccc(=O)[nH]c1
Rotational constants A, B, C (GHz): 5.5213, 1.51827, 1.19966
Dipole moment mu (Debye): 4.2971
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 965.069
Zero-point vibrational energy (Hartree): 0.12106
Internal energy at 0 K (Hartree): -362.742317
Internal energy at 298.15 K (Hartree): -362.735364
Enthalpy at 298.15 K (Hartree): -362.734419
Free energy at 298.15 K (Hartree): -362.773408
Heat capacity at 298.15 K (cal/mol K): 26.359
Atomization energy at 0 K (kcal/mol): -1575.884687006
Atomization energy at 298.15 K (kcal/mol): -1584.853673143
Atomization enthalpy at 298.15 K (kcal/mol): -1593.150597141
Atomization free energy at 298.15 K (kcal/mol): -1475.015125292