Molecule SMILES: CC1=NC(=N)N=C(C)N1
Rotational constants A, B, C (GHz): 2.00272, 1.86377, 0.97715
Dipole moment mu (Debye): 7.4053
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1191.5901
Zero-point vibrational energy (Hartree): 0.136724
Internal energy at 0 K (Hartree): -414.246089
Internal energy at 298.15 K (Hartree): -414.237283
Enthalpy at 298.15 K (Hartree): -414.236339
Free energy at 298.15 K (Hartree): -414.280164
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -1678.336198909
Atomization energy at 298.15 K (kcal/mol): -1687.918888848
Atomization enthalpy at 298.15 K (kcal/mol): -1697.401804856
Atomization free energy at 298.15 K (kcal/mol): -1562.858227675