Molecule SMILES: CNc1cccc(=O)o1
Rotational constants A, B, C (GHz): 2.81097, 1.43008, 0.95428
Dipole moment mu (Debye): 5.5425
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1184.1418
Zero-point vibrational energy (Hartree): 0.124661
Internal energy at 0 K (Hartree): -437.951957
Internal energy at 298.15 K (Hartree): -437.943527
Enthalpy at 298.15 K (Hartree): -437.942583
Free energy at 298.15 K (Hartree): -437.985462
Heat capacity at 298.15 K (cal/mol K): 30.7
Atomization energy at 0 K (kcal/mol): -1666.9117700551
Atomization energy at 298.15 K (kcal/mol): -1675.8424781431
Atomization enthalpy at 298.15 K (kcal/mol): -1684.732398146
Atomization free energy at 298.15 K (kcal/mol): -1558.17387299