Molecule SMILES: Cn1c(cc(=O)nn1)N
Rotational constants A, B, C (GHz): 3.20626, 1.44353, 1.0028
Dipole moment mu (Debye): 8.5908
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1112.6245
Zero-point vibrational energy (Hartree): 0.112963
Internal energy at 0 K (Hartree): -450.119939
Internal energy at 298.15 K (Hartree): -450.111803
Enthalpy at 298.15 K (Hartree): -450.110859
Free energy at 298.15 K (Hartree): -450.152595
Heat capacity at 298.15 K (cal/mol K): 30.39
Atomization energy at 0 K (kcal/mol): -1462.84270571
Atomization energy at 298.15 K (kcal/mol): -1471.068093682
Atomization enthalpy at 298.15 K (kcal/mol): -1479.36501768
Atomization free energy at 298.15 K (kcal/mol): -1359.589237305