Molecule SMILES: NC12C3N=CN(C13)C2=N
Rotational constants A, B, C (GHz): 2.66144, 2.13412, 1.47741
Dipole moment mu (Debye): 0.9494
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 878.1452
Zero-point vibrational energy (Hartree): 0.114783
Internal energy at 0 K (Hartree): -412.932954
Internal energy at 298.15 K (Hartree): -412.926074
Enthalpy at 298.15 K (Hartree): -412.92513
Free energy at 298.15 K (Hartree): -412.963921
Heat capacity at 298.15 K (cal/mol K): 27.523
Atomization energy at 0 K (kcal/mol): -1482.183788108
Atomization energy at 298.15 K (kcal/mol): -1491.197954893
Atomization enthalpy at 298.15 K (kcal/mol): -1499.494878891
Atomization free energy at 298.15 K (kcal/mol): -1378.126480674