Molecule SMILES: C1C2CN3N=NC=C3C12
Rotational constants A, B, C (GHz): 4.08173, 1.60861, 1.26731
Dipole moment mu (Debye): 5.4211
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 957.2366
Zero-point vibrational energy (Hartree): 0.12881
Internal energy at 0 K (Hartree): -396.922512
Internal energy at 298.15 K (Hartree): -396.916302
Enthalpy at 298.15 K (Hartree): -396.915358
Free energy at 298.15 K (Hartree): -396.95306
Heat capacity at 298.15 K (cal/mol K): 25.014
Atomization energy at 0 K (kcal/mol): -1624.235510474
Atomization energy at 298.15 K (kcal/mol): -1634.559288542
Atomization enthalpy at 298.15 K (kcal/mol): -1643.4492085451
Atomization free energy at 298.15 K (kcal/mol): -1513.537902802