Molecule SMILES: O=C1NN=NC=C1
Rotational constants A, B, C (GHz): 6.11904, 2.84995, 1.94436
Dipole moment mu (Debye): 1.0953
Isotropic polarizability alpha (Bohr^3): 51.07
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 584.2627
Zero-point vibrational energy (Hartree): 0.069139
Internal energy at 0 K (Hartree): -355.497046
Internal energy at 298.15 K (Hartree): -355.491966
Enthalpy at 298.15 K (Hartree): -355.491022
Free energy at 298.15 K (Hartree): -355.525927
Heat capacity at 298.15 K (cal/mol K): 18.61
Atomization energy at 0 K (kcal/mol): -1028.957255241
Atomization energy at 298.15 K (kcal/mol): -1034.656919488
Atomization enthalpy at 298.15 K (kcal/mol): -1039.990118479
Atomization free energy at 298.15 K (kcal/mol): -961.9537267481