Molecule SMILES: CCN=C1N=CNN=N1
Rotational constants A, B, C (GHz): 4.04991, 1.06032, 0.93305
Dipole moment mu (Debye): 3.9087
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1272.612
Zero-point vibrational energy (Hartree): 0.124913
Internal energy at 0 K (Hartree): -430.212093
Internal energy at 298.15 K (Hartree): -430.203913
Enthalpy at 298.15 K (Hartree): -430.202969
Free energy at 298.15 K (Hartree): -430.246026
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1508.399231601
Atomization energy at 298.15 K (kcal/mol): -1517.485561921
Atomization enthalpy at 298.15 K (kcal/mol): -1526.375481924
Atomization free energy at 298.15 K (kcal/mol): -1399.209528056