Molecule SMILES: C1=NC2C3N=CN1C23
Rotational constants A, B, C (GHz): 3.86884, 3.20636, 2.47822
Dipole moment mu (Debye): 1.3943
Isotropic polarizability alpha (Bohr^3): 59.39
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 593.0954
Zero-point vibrational energy (Hartree): 0.098985
Internal energy at 0 K (Hartree): -357.607695
Internal energy at 298.15 K (Hartree): -357.602764
Enthalpy at 298.15 K (Hartree): -357.601819
Free energy at 298.15 K (Hartree): -357.63638
Heat capacity at 298.15 K (cal/mol K): 20.422
Atomization energy at 0 K (kcal/mol): -1330.875680483
Atomization energy at 298.15 K (kcal/mol): -1339.335756821
Atomization enthalpy at 298.15 K (kcal/mol): -1346.446688809
Atomization free energy at 298.15 K (kcal/mol): -1241.507103721