Molecule SMILES: c1cc(n(c1)C(=O)N)N
Rotational constants A, B, C (GHz): 2.77309, 1.6471, 1.04836
Dipole moment mu (Debye): 1.6262
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.1776
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1082.711
Zero-point vibrational energy (Hartree): 0.126611
Internal energy at 0 K (Hartree): -434.13813
Internal energy at 298.15 K (Hartree): -434.130091
Enthalpy at 298.15 K (Hartree): -434.129146
Free energy at 298.15 K (Hartree): -434.170485
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -1622.861893273
Atomization energy at 298.15 K (kcal/mol): -1632.037329871
Atomization enthalpy at 298.15 K (kcal/mol): -1640.926622365
Atomization free energy at 298.15 K (kcal/mol): -1513.042170692