Molecule SMILES: c1cnc2ccnn2c1
Rotational constants A, B, C (GHz): 4.05683, 1.78951, 1.24176
Dipole moment mu (Debye): 1.8027
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 920.1092
Zero-point vibrational energy (Hartree): 0.106068
Internal energy at 0 K (Hartree): -395.788789
Internal energy at 298.15 K (Hartree): -395.783041
Enthalpy at 298.15 K (Hartree): -395.782097
Free energy at 298.15 K (Hartree): -395.818779
Heat capacity at 298.15 K (cal/mol K): 23.384
Atomization energy at 0 K (kcal/mol): -1540.665744381
Atomization energy at 298.15 K (kcal/mol): -1549.5023261191
Atomization enthalpy at 298.15 K (kcal/mol): -1557.206254112
Atomization free energy at 298.15 K (kcal/mol): -1442.988948459