Molecule SMILES: c1cc(=O)[nH]nc1
Rotational constants A, B, C (GHz): 5.79468, 2.86349, 1.91646
Dipole moment mu (Debye): 3.0603
Isotropic polarizability alpha (Bohr^3): 55.05
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 604.5075
Zero-point vibrational energy (Hartree): 0.081654
Internal energy at 0 K (Hartree): -339.474134
Internal energy at 298.15 K (Hartree): -339.468985
Enthalpy at 298.15 K (Hartree): -339.468041
Free energy at 298.15 K (Hartree): -339.503018
Heat capacity at 298.15 K (cal/mol K): 19.353
Atomization energy at 0 K (kcal/mol): -1163.183940377
Atomization energy at 298.15 K (kcal/mol): -1169.729486756
Atomization enthalpy at 298.15 K (kcal/mol): -1175.655681752
Atomization free energy at 298.15 K (kcal/mol): -1089.804920444