Molecule SMILES: Cn1ccc(=O)cc1N
Rotational constants A, B, C (GHz): 3.18164, 1.36704, 0.96369
Dipole moment mu (Debye): 7.4632
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1177.8783
Zero-point vibrational energy (Hartree): 0.138132
Internal energy at 0 K (Hartree): -418.062781
Internal energy at 298.15 K (Hartree): -418.05456
Enthalpy at 298.15 K (Hartree): -418.053615
Free energy at 298.15 K (Hartree): -418.095372
Heat capacity at 298.15 K (cal/mol K): 31.46
Atomization energy at 0 K (kcal/mol): -1724.183888976
Atomization energy at 298.15 K (kcal/mol): -1734.134299189
Atomization enthalpy at 298.15 K (kcal/mol): -1743.616587688
Atomization free energy at 298.15 K (kcal/mol): -1608.134884552