Molecule SMILES: N=C1NN=CN=C1
Rotational constants A, B, C (GHz): 5.89668, 2.90957, 1.94825
Dipole moment mu (Debye): 2.0006
Isotropic polarizability alpha (Bohr^3): 56.55
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.1563
Electronic spatial extent r2 (Bohr^2): 598.9715
Zero-point vibrational energy (Hartree): 0.081622
Internal energy at 0 K (Hartree): -335.613384
Internal energy at 298.15 K (Hartree): -335.60807
Enthalpy at 298.15 K (Hartree): -335.607126
Free energy at 298.15 K (Hartree): -335.642453
Heat capacity at 298.15 K (cal/mol K): 19.766
Atomization energy at 0 K (kcal/mol): -1089.689458788
Atomization energy at 298.15 K (kcal/mol): -1096.130838673
Atomization enthalpy at 298.15 K (kcal/mol): -1102.057033669
Atomization free energy at 298.15 K (kcal/mol): -1016.066337854