Molecule SMILES: NC1=CC2=NCC3C1N23
Rotational constants A, B, C (GHz): 3.65629, 1.62486, 1.38281
Dipole moment mu (Debye): 4.1482
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 939.8984
Zero-point vibrational energy (Hartree): 0.126938
Internal energy at 0 K (Hartree): -396.860369
Internal energy at 298.15 K (Hartree): -396.853631
Enthalpy at 298.15 K (Hartree): -396.852687
Free energy at 298.15 K (Hartree): -396.891075
Heat capacity at 298.15 K (cal/mol K): 27.669
Atomization energy at 0 K (kcal/mol): -1585.240218687
Atomization energy at 298.15 K (kcal/mol): -1595.232672003
Atomization enthalpy at 298.15 K (kcal/mol): -1604.122592006
Atomization free energy at 298.15 K (kcal/mol): -1474.641757437