Molecule SMILES: N=C1NN=NC=C1
Rotational constants A, B, C (GHz): 6.05382, 2.81934, 1.92353
Dipole moment mu (Debye): 0.6776
Isotropic polarizability alpha (Bohr^3): 56.73
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.1644
Electronic spatial extent r2 (Bohr^2): 604.4605
Zero-point vibrational energy (Hartree): 0.081083
Internal energy at 0 K (Hartree): -335.591582
Internal energy at 298.15 K (Hartree): -335.586275
Enthalpy at 298.15 K (Hartree): -335.585331
Free energy at 298.15 K (Hartree): -335.620621
Heat capacity at 298.15 K (cal/mol K): 19.86
Atomization energy at 0 K (kcal/mol): -1076.00850757
Atomization energy at 298.15 K (kcal/mol): -1082.454280018
Atomization enthalpy at 298.15 K (kcal/mol): -1088.380475014
Atomization free energy at 298.15 K (kcal/mol): -1002.366561366