Molecule SMILES: C1C2CC3=NNN=C3N12
Rotational constants A, B, C (GHz): 3.99542, 1.67591, 1.29087
Dipole moment mu (Debye): 1.8923
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 926.7866
Zero-point vibrational energy (Hartree): 0.117175
Internal energy at 0 K (Hartree): -412.957908
Internal energy at 298.15 K (Hartree): -412.951737
Enthalpy at 298.15 K (Hartree): -412.950793
Free energy at 298.15 K (Hartree): -412.988292
Heat capacity at 298.15 K (cal/mol K): 24.843
Atomization energy at 0 K (kcal/mol): -1497.842647694
Atomization energy at 298.15 K (kcal/mol): -1507.30171836
Atomization enthalpy at 298.15 K (kcal/mol): -1515.598642358
Atomization free energy at 298.15 K (kcal/mol): -1393.4195025131