Molecule SMILES: C1C2CN3N=NC=C3N12
Rotational constants A, B, C (GHz): 4.11833, 1.67907, 1.30597
Dipole moment mu (Debye): 5.1317
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 919.004
Zero-point vibrational energy (Hartree): 0.116817
Internal energy at 0 K (Hartree): -412.952666
Internal energy at 298.15 K (Hartree): -412.946577
Enthalpy at 298.15 K (Hartree): -412.945633
Free energy at 298.15 K (Hartree): -412.983117
Heat capacity at 298.15 K (cal/mol K): 24.203
Atomization energy at 0 K (kcal/mol): -1494.553245516
Atomization energy at 298.15 K (kcal/mol): -1504.06377192
Atomization enthalpy at 298.15 K (kcal/mol): -1512.360695918
Atomization free energy at 298.15 K (kcal/mol): -1390.172143438