Molecule SMILES: NC12C3C1C1=NCC2N31
Rotational constants A, B, C (GHz): 3.18608, 1.5149, 1.1682
Dipole moment mu (Debye): 4.199
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1039.5728
Zero-point vibrational energy (Hartree): 0.124802
Internal energy at 0 K (Hartree): -396.819581
Internal energy at 298.15 K (Hartree): -396.81202
Enthalpy at 298.15 K (Hartree): -396.811076
Free energy at 298.15 K (Hartree): -396.851949
Heat capacity at 298.15 K (cal/mol K): 28.818
Atomization energy at 0 K (kcal/mol): -1559.645381595
Atomization energy at 298.15 K (kcal/mol): -1569.1213950041
Atomization enthalpy at 298.15 K (kcal/mol): -1578.011315007
Atomization free energy at 298.15 K (kcal/mol): -1450.089840303