Molecule SMILES: Cc1nccn1C(=O)N
Rotational constants A, B, C (GHz): 2.75818, 1.63146, 1.04546
Dipole moment mu (Debye): 3.9888
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1090.1767
Zero-point vibrational energy (Hartree): 0.1259
Internal energy at 0 K (Hartree): -434.148754
Internal energy at 298.15 K (Hartree): -434.140564
Enthalpy at 298.15 K (Hartree): -434.13962
Free energy at 298.15 K (Hartree): -434.181647
Heat capacity at 298.15 K (cal/mol K): 30.619
Atomization energy at 0 K (kcal/mol): -1629.528548889
Atomization energy at 298.15 K (kcal/mol): -1638.609231628
Atomization enthalpy at 298.15 K (kcal/mol): -1647.499151631
Atomization free energy at 298.15 K (kcal/mol): -1520.04642615