Molecule SMILES: Cn1ncnn1
Rotational constants A, B, C (GHz): 9.81413, 3.92888, 2.85647
Dipole moment mu (Debye): 2.7916
Isotropic polarizability alpha (Bohr^3): 43.9
HOMO energy (Hartree): -0.2907
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 441.7219
Zero-point vibrational energy (Hartree): 0.075306
Internal energy at 0 K (Hartree): -297.516418
Internal energy at 298.15 K (Hartree): -297.511409
Enthalpy at 298.15 K (Hartree): -297.510464
Free energy at 298.15 K (Hartree): -297.545036
Heat capacity at 298.15 K (cal/mol K): 16.511
Atomization energy at 0 K (kcal/mol): -932.690472042
Atomization energy at 298.15 K (kcal/mol): -938.434061919
Atomization enthalpy at 298.15 K (kcal/mol): -943.76726091
Atomization free energy at 298.15 K (kcal/mol): -867.911462954