Molecule SMILES: C(c1nnc(o1)CN)N
Rotational constants A, B, C (GHz): 6.2674, 0.82671, 0.74261
Dipole moment mu (Debye): 1.8089
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1503.6498
Zero-point vibrational energy (Hartree): 0.137558
Internal energy at 0 K (Hartree): -451.32811
Internal energy at 298.15 K (Hartree): -451.318947
Enthalpy at 298.15 K (Hartree): -451.318003
Free energy at 298.15 K (Hartree): -451.363234
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -1593.129261835
Atomization energy at 298.15 K (kcal/mol): -1602.487303552
Atomization enthalpy at 298.15 K (kcal/mol): -1611.97021956
Atomization free energy at 298.15 K (kcal/mol): -1478.05352387