Molecule SMILES: CC1=NC(C)=NC(=N)N1
Rotational constants A, B, C (GHz): 1.98728, 1.89646, 0.9822
Dipole moment mu (Debye): 3.1814
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1186.7946
Zero-point vibrational energy (Hartree): 0.137098
Internal energy at 0 K (Hartree): -414.259177
Internal energy at 298.15 K (Hartree): -414.250507
Enthalpy at 298.15 K (Hartree): -414.249563
Free energy at 298.15 K (Hartree): -414.29301
Heat capacity at 298.15 K (cal/mol K): 31.4
Atomization energy at 0 K (kcal/mol): -1686.549036701
Atomization energy at 298.15 K (kcal/mol): -1696.2170678641
Atomization enthalpy at 298.15 K (kcal/mol): -1705.699983872
Atomization free energy at 298.15 K (kcal/mol): -1570.919208289