Molecule SMILES: Cn1ccc(=O)c(n1)N
Rotational constants A, B, C (GHz): 3.21437, 1.43637, 0.9993
Dipole moment mu (Debye): 4.4014
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1137.1414
Zero-point vibrational energy (Hartree): 0.12599
Internal energy at 0 K (Hartree): -434.108031
Internal energy at 298.15 K (Hartree): -434.099787
Enthalpy at 298.15 K (Hartree): -434.098842
Free energy at 298.15 K (Hartree): -434.140842
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1603.974499882
Atomization energy at 298.15 K (kcal/mol): -1613.021297135
Atomization enthalpy at 298.15 K (kcal/mol): -1621.910589629
Atomization free energy at 298.15 K (kcal/mol): -1494.440921405