Molecule SMILES: CNc1c(n(cn1)C)N
Rotational constants A, B, C (GHz): 2.99587, 1.3129, 0.96377
Dipole moment mu (Debye): 2.6462
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.177
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1246.8033
Zero-point vibrational energy (Hartree): 0.160822
Internal energy at 0 K (Hartree): -415.410994
Internal energy at 298.15 K (Hartree): -415.40126
Enthalpy at 298.15 K (Hartree): -415.400316
Free energy at 298.15 K (Hartree): -415.446159
Heat capacity at 298.15 K (cal/mol K): 34.537
Atomization energy at 0 K (kcal/mol): -1781.47295064
Atomization energy at 298.15 K (kcal/mol): -1792.250417715
Atomization enthalpy at 298.15 K (kcal/mol): -1802.919325733
Atomization free energy at 298.15 K (kcal/mol): -1653.308002444