Molecule SMILES: c1nc(nnn1)N=CN
Rotational constants A, B, C (GHz): 5.7205, 1.01286, 0.86304
Dipole moment mu (Debye): 5.7919
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1238.4996
Zero-point vibrational energy (Hartree): 0.090459
Internal energy at 0 K (Hartree): -445.096688
Internal energy at 298.15 K (Hartree): -445.088996
Enthalpy at 298.15 K (Hartree): -445.088051
Free energy at 298.15 K (Hartree): -445.129589
Heat capacity at 298.15 K (cal/mol K): 26.983
Atomization energy at 0 K (kcal/mol): -1287.720004026
Atomization energy at 298.15 K (kcal/mol): -1294.446272997
Atomization enthalpy at 298.15 K (kcal/mol): -1301.556577476
Atomization free energy at 298.15 K (kcal/mol): -1197.631046932