Molecule SMILES: C1Cc2c(nnn2C1)N
Rotational constants A, B, C (GHz): 3.29372, 1.54706, 1.08178
Dipole moment mu (Debye): 4.7637
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1084.3633
Zero-point vibrational energy (Hartree): 0.140309
Internal energy at 0 K (Hartree): -414.198143
Internal energy at 298.15 K (Hartree): -414.190718
Enthalpy at 298.15 K (Hartree): -414.189774
Free energy at 298.15 K (Hartree): -414.230016
Heat capacity at 298.15 K (cal/mol K): 28.381
Atomization energy at 0 K (kcal/mol): -1648.2496523951
Atomization energy at 298.15 K (kcal/mol): -1658.6989322631
Atomization enthalpy at 298.15 K (kcal/mol): -1668.181848271
Atomization free energy at 298.15 K (kcal/mol): -1531.389906343