Molecule SMILES: Cc1ccc(=O)[nH]n1
Rotational constants A, B, C (GHz): 5.62064, 1.57142, 1.23749
Dipole moment mu (Debye): 3.5765
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 928.314
Zero-point vibrational energy (Hartree): 0.10904
Internal energy at 0 K (Hartree): -378.771056
Internal energy at 298.15 K (Hartree): -378.764241
Enthalpy at 298.15 K (Hartree): -378.763296
Free energy at 298.15 K (Hartree): -378.80206
Heat capacity at 298.15 K (cal/mol K): 25.471
Atomization energy at 0 K (kcal/mol): -1445.314496813
Atomization energy at 298.15 K (kcal/mol): -1453.480898939
Atomization enthalpy at 298.15 K (kcal/mol): -1461.184826932
Atomization free energy at 298.15 K (kcal/mol): -1350.767715783