Molecule SMILES: CCC1=CN=NNC1=N
Rotational constants A, B, C (GHz): 2.87945, 1.41942, 1.02419
Dipole moment mu (Debye): 1.067
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1156.0891
Zero-point vibrational energy (Hartree): 0.137669
Internal energy at 0 K (Hartree): -414.177672
Internal energy at 298.15 K (Hartree): -414.169541
Enthalpy at 298.15 K (Hartree): -414.168597
Free energy at 298.15 K (Hartree): -414.210586
Heat capacity at 298.15 K (cal/mol K): 30.451
Atomization energy at 0 K (kcal/mol): -1635.403915656
Atomization energy at 298.15 K (kcal/mol): -1645.41017417
Atomization enthalpy at 298.15 K (kcal/mol): -1654.893090178
Atomization free energy at 298.15 K (kcal/mol): -1519.197406473