Molecule SMILES: CNc1cnc(nn1)N
Rotational constants A, B, C (GHz): 5.15184, 1.04922, 0.88103
Dipole moment mu (Debye): 2.276
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1464
Electronic spatial extent r2 (Bohr^2): 1281.3534
Zero-point vibrational energy (Hartree): 0.125973
Internal energy at 0 K (Hartree): -430.265797
Internal energy at 298.15 K (Hartree): -430.257466
Enthalpy at 298.15 K (Hartree): -430.256522
Free energy at 298.15 K (Hartree): -430.298819
Heat capacity at 298.15 K (cal/mol K): 30.987
Atomization energy at 0 K (kcal/mol): -1542.098974937
Atomization energy at 298.15 K (kcal/mol): -1551.0905513981
Atomization enthalpy at 298.15 K (kcal/mol): -1559.980471401
Atomization free energy at 298.15 K (kcal/mol): -1432.337610693