Molecule SMILES: CC1=NC(N)=NNC1=N
Rotational constants A, B, C (GHz): 3.06792, 1.46726, 0.99955
Dipole moment mu (Debye): 1.9782
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1407
Electronic spatial extent r2 (Bohr^2): 1138.3102
Zero-point vibrational energy (Hartree): 0.126011
Internal energy at 0 K (Hartree): -430.268422
Internal energy at 298.15 K (Hartree): -430.260148
Enthalpy at 298.15 K (Hartree): -430.259204
Free energy at 298.15 K (Hartree): -430.301038
Heat capacity at 298.15 K (cal/mol K): 31.661
Atomization energy at 0 K (kcal/mol): -1543.746186062
Atomization energy at 298.15 K (kcal/mol): -1552.773530536
Atomization enthalpy at 298.15 K (kcal/mol): -1561.663450539
Atomization free energy at 298.15 K (kcal/mol): -1433.730053164