Molecule SMILES: CC1=C(N)NN=CC1=N
Rotational constants A, B, C (GHz): 2.27748, 1.87303, 1.03654
Dipole moment mu (Debye): 4.297
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 1110.1654
Zero-point vibrational energy (Hartree): 0.138046
Internal energy at 0 K (Hartree): -414.202882
Internal energy at 298.15 K (Hartree): -414.194289
Enthalpy at 298.15 K (Hartree): -414.193345
Free energy at 298.15 K (Hartree): -414.236043
Heat capacity at 298.15 K (cal/mol K): 32.385
Atomization energy at 0 K (kcal/mol): -1651.223417546
Atomization energy at 298.15 K (kcal/mol): -1660.939766902
Atomization enthalpy at 298.15 K (kcal/mol): -1670.42268291
Atomization free energy at 298.15 K (kcal/mol): -1535.171903086