Molecule SMILES: C1C=CC=CNC(=O)N1
Rotational constants A, B, C (GHz): 2.69812, 1.52768, 1.0626
Dipole moment mu (Debye): 2.628
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1110.2485
Zero-point vibrational energy (Hartree): 0.139337
Internal energy at 0 K (Hartree): -418.046544
Internal energy at 298.15 K (Hartree): -418.038613
Enthalpy at 298.15 K (Hartree): -418.037669
Free energy at 298.15 K (Hartree): -418.079467
Heat capacity at 298.15 K (cal/mol K): 30.236
Atomization energy at 0 K (kcal/mol): -1713.995025343
Atomization energy at 298.15 K (kcal/mol): -1724.1274131661
Atomization enthalpy at 298.15 K (kcal/mol): -1733.610329174
Atomization free energy at 298.15 K (kcal/mol): -1598.1543539071