Molecule SMILES: CCN1N=NC=CC1=N
Rotational constants A, B, C (GHz): 2.8295, 1.55176, 1.08637
Dipole moment mu (Debye): 1.7257
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 1108.2626
Zero-point vibrational energy (Hartree): 0.137584
Internal energy at 0 K (Hartree): -414.174081
Internal energy at 298.15 K (Hartree): -414.166108
Enthalpy at 298.15 K (Hartree): -414.165163
Free energy at 298.15 K (Hartree): -414.206821
Heat capacity at 298.15 K (cal/mol K): 29.999
Atomization energy at 0 K (kcal/mol): -1633.150530837
Atomization energy at 298.15 K (kcal/mol): -1643.255935773
Atomization enthalpy at 298.15 K (kcal/mol): -1652.738224272
Atomization free energy at 298.15 K (kcal/mol): -1516.834835088