Molecule SMILES: C1N2C3C4NC4C=C1C23
Rotational constants A, B, C (GHz): 3.37916, 1.86906, 1.55058
Dipole moment mu (Debye): 2.2052
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 879.3006
Zero-point vibrational energy (Hartree): 0.138869
Internal energy at 0 K (Hartree): -380.735072
Internal energy at 298.15 K (Hartree): -380.728841
Enthalpy at 298.15 K (Hartree): -380.727896
Free energy at 298.15 K (Hartree): -380.765287
Heat capacity at 298.15 K (cal/mol K): 26.523
Atomization energy at 0 K (kcal/mol): -1655.219394858
Atomization energy at 298.15 K (kcal/mol): -1666.41917549
Atomization enthalpy at 298.15 K (kcal/mol): -1675.901463989
Atomization free energy at 298.15 K (kcal/mol): -1537.935452722