Molecule SMILES: c1cc(n(c1N)C=O)N
Rotational constants A, B, C (GHz): 2.38836, 1.77965, 1.02793
Dipole moment mu (Debye): 2.6306
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.1762
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 1098.0671
Zero-point vibrational energy (Hartree): 0.125787
Internal energy at 0 K (Hartree): -434.114473
Internal energy at 298.15 K (Hartree): -434.106014
Enthalpy at 298.15 K (Hartree): -434.105069
Free energy at 298.15 K (Hartree): -434.147269
Heat capacity at 298.15 K (cal/mol K): 31.995
Atomization energy at 0 K (kcal/mol): -1608.01691286
Atomization energy at 298.15 K (kcal/mol): -1616.928795678
Atomization enthalpy at 298.15 K (kcal/mol): -1625.818088172
Atomization free energy at 298.15 K (kcal/mol): -1498.473921748