Molecule SMILES: N=C1NN=CC=CC1=N
Rotational constants A, B, C (GHz): 2.61722, 1.75412, 1.06424
Dipole moment mu (Debye): 3.265
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.1507
Electronic spatial extent r2 (Bohr^2): 1059.8341
Zero-point vibrational energy (Hartree): 0.115532
Internal energy at 0 K (Hartree): -412.965867
Internal energy at 298.15 K (Hartree): -412.958384
Enthalpy at 298.15 K (Hartree): -412.95744
Free energy at 298.15 K (Hartree): -412.999532
Heat capacity at 298.15 K (cal/mol K): 27.943
Atomization energy at 0 K (kcal/mol): -1502.836991825
Atomization energy at 298.15 K (kcal/mol): -1511.472770683
Atomization enthalpy at 298.15 K (kcal/mol): -1519.769694681
Atomization free energy at 298.15 K (kcal/mol): -1400.472703673