Molecule SMILES: C1C2CC3=CNC=C3N12
Rotational constants A, B, C (GHz): 3.89737, 1.59234, 1.23355
Dipole moment mu (Debye): 2.2083
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 990.6844
Zero-point vibrational energy (Hartree): 0.140113
Internal energy at 0 K (Hartree): -380.876015
Internal energy at 298.15 K (Hartree): -380.869432
Enthalpy at 298.15 K (Hartree): -380.868488
Free energy at 298.15 K (Hartree): -380.906636
Heat capacity at 298.15 K (cal/mol K): 27.406
Atomization energy at 0 K (kcal/mol): -1743.662395845
Atomization energy at 298.15 K (kcal/mol): -1754.6412933091
Atomization enthalpy at 298.15 K (kcal/mol): -1764.124209317
Atomization free energy at 298.15 K (kcal/mol): -1626.6332223631