Molecule SMILES: Cc1ccnn1C(=O)N
Rotational constants A, B, C (GHz): 2.67096, 1.71784, 1.05217
Dipole moment mu (Debye): 1.3414
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1082.0295
Zero-point vibrational energy (Hartree): 0.125677
Internal energy at 0 K (Hartree): -434.141035
Internal energy at 298.15 K (Hartree): -434.132647
Enthalpy at 298.15 K (Hartree): -434.131703
Free energy at 298.15 K (Hartree): -434.174314
Heat capacity at 298.15 K (cal/mol K): 30.745
Atomization energy at 0 K (kcal/mol): -1624.684806918
Atomization energy at 298.15 K (kcal/mol): -1633.6412428751
Atomization enthalpy at 298.15 K (kcal/mol): -1642.5311628781
Atomization free energy at 298.15 K (kcal/mol): -1515.4449026531