Molecule SMILES: C1C2NC3=NNN=C3C12
Rotational constants A, B, C (GHz): 4.10671, 1.63484, 1.28063
Dipole moment mu (Debye): 1.7872
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 933.2475
Zero-point vibrational energy (Hartree): 0.11713
Internal energy at 0 K (Hartree): -412.964462
Internal energy at 298.15 K (Hartree): -412.958086
Enthalpy at 298.15 K (Hartree): -412.957142
Free energy at 298.15 K (Hartree): -412.994962
Heat capacity at 298.15 K (cal/mol K): 25.765
Atomization energy at 0 K (kcal/mol): -1501.95534168
Atomization energy at 298.15 K (kcal/mol): -1511.285773001
Atomization enthalpy at 298.15 K (kcal/mol): -1519.582696999
Atomization free energy at 298.15 K (kcal/mol): -1397.604987543