Molecule SMILES: C(C1CN1)N1C=NN=N1
Rotational constants A, B, C (GHz): 5.49581, 0.9634, 0.8493
Dipole moment mu (Debye): 5.9914
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1298.3034
Zero-point vibrational energy (Hartree): 0.126718
Internal energy at 0 K (Hartree): -430.193149
Internal energy at 298.15 K (Hartree): -430.185591
Enthalpy at 298.15 K (Hartree): -430.184647
Free energy at 298.15 K (Hartree): -430.226481
Heat capacity at 298.15 K (cal/mol K): 27.093
Atomization energy at 0 K (kcal/mol): -1496.511701105
Atomization energy at 298.15 K (kcal/mol): -1505.988342023
Atomization enthalpy at 298.15 K (kcal/mol): -1514.878262026
Atomization free energy at 298.15 K (kcal/mol): -1386.944864651