Molecule SMILES: Cc1ncnc(n1)N
Rotational constants A, B, C (GHz): 4.05748, 1.97874, 1.34114
Dipole moment mu (Debye): 2.2126
Isotropic polarizability alpha (Bohr^3): 66.22
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 873.0584
Zero-point vibrational energy (Hartree): 0.109155
Internal energy at 0 K (Hartree): -374.983398
Internal energy at 298.15 K (Hartree): -374.975892
Enthalpy at 298.15 K (Hartree): -374.974948
Free energy at 298.15 K (Hartree): -375.015801
Heat capacity at 298.15 K (cal/mol K): 26.39
Atomization energy at 0 K (kcal/mol): -1417.685903052
Atomization energy at 298.15 K (kcal/mol): -1425.41806895
Atomization enthalpy at 298.15 K (kcal/mol): -1433.122624452
Atomization free energy at 298.15 K (kcal/mol): -1323.656816947