Molecule SMILES: C1C2NC3=CC=CN3C12
Rotational constants A, B, C (GHz): 3.95048, 1.64719, 1.2819
Dipole moment mu (Debye): 2.5317
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.1711
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 968.5746
Zero-point vibrational energy (Hartree): 0.139873
Internal energy at 0 K (Hartree): -380.87952
Internal energy at 298.15 K (Hartree): -380.872965
Enthalpy at 298.15 K (Hartree): -380.87202
Free energy at 298.15 K (Hartree): -380.910223
Heat capacity at 298.15 K (cal/mol K): 27.403
Atomization energy at 0 K (kcal/mol): -1745.86181489
Atomization energy at 298.15 K (kcal/mol): -1756.8582826061
Atomization enthalpy at 298.15 K (kcal/mol): -1766.340571105
Atomization free energy at 298.15 K (kcal/mol): -1628.884097146