Molecule SMILES: C1C2N1CC1=C2N=CN1
Rotational constants A, B, C (GHz): 4.07295, 1.58536, 1.24625
Dipole moment mu (Debye): 3.7114
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 967.0974
Zero-point vibrational energy (Hartree): 0.12887
Internal energy at 0 K (Hartree): -396.930396
Internal energy at 298.15 K (Hartree): -396.924062
Enthalpy at 298.15 K (Hartree): -396.923118
Free energy at 298.15 K (Hartree): -396.960939
Heat capacity at 298.15 K (cal/mol K): 25.795
Atomization energy at 0 K (kcal/mol): -1629.18279143
Atomization energy at 298.15 K (kcal/mol): -1639.428758382
Atomization enthalpy at 298.15 K (kcal/mol): -1648.318678385
Atomization free energy at 298.15 K (kcal/mol): -1518.482046213