Molecule SMILES: CN=c1ccnccn1
Rotational constants A, B, C (GHz): 3.39472, 1.34941, 1.05106
Dipole moment mu (Debye): 1.7943
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0902
HOMO-LUMO gap (Hartree): 0.1435
Electronic spatial extent r2 (Bohr^2): 1133.6556
Zero-point vibrational energy (Hartree): 0.125051
Internal energy at 0 K (Hartree): -396.927917
Internal energy at 298.15 K (Hartree): -396.919979
Enthalpy at 298.15 K (Hartree): -396.919035
Free energy at 298.15 K (Hartree): -396.960757
Heat capacity at 298.15 K (cal/mol K): 29.161
Atomization energy at 0 K (kcal/mol): -1627.627196619
Atomization energy at 298.15 K (kcal/mol): -1636.8666391351
Atomization enthalpy at 298.15 K (kcal/mol): -1645.756559138
Atomization free energy at 298.15 K (kcal/mol): -1518.367839575