Molecule SMILES: CCC1=NC(C)C(=N)N1
Rotational constants A, B, C (GHz): 2.92432, 1.13272, 0.93506
Dipole moment mu (Debye): 3.7558
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1343.1595
Zero-point vibrational energy (Hartree): 0.171343
Internal energy at 0 K (Hartree): -399.373716
Internal energy at 298.15 K (Hartree): -399.364187
Enthalpy at 298.15 K (Hartree): -399.363243
Free energy at 298.15 K (Hartree): -399.408447
Heat capacity at 298.15 K (cal/mol K): 34.889
Atomization energy at 0 K (kcal/mol): -1906.684841482
Atomization energy at 298.15 K (kcal/mol): -1918.4801281551
Atomization enthalpy at 298.15 K (kcal/mol): -1929.742032178
Atomization free energy at 298.15 K (kcal/mol): -1771.8701804131