Molecule SMILES: O=C1NN=NC=C1C#C
Rotational constants A, B, C (GHz): 3.17314, 1.51087, 1.02353
Dipole moment mu (Debye): 1.2435
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0992
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 1046.0347
Zero-point vibrational energy (Hartree): 0.07804
Internal energy at 0 K (Hartree): -431.63797
Internal energy at 298.15 K (Hartree): -431.630772
Enthalpy at 298.15 K (Hartree): -431.629828
Free energy at 298.15 K (Hartree): -431.669833
Heat capacity at 298.15 K (cal/mol K): 26.669
Atomization energy at 0 K (kcal/mol): -1309.692231661
Atomization energy at 298.15 K (kcal/mol): -1315.841192352
Atomization enthalpy at 298.15 K (kcal/mol): -1322.359128335
Atomization free energy at 298.15 K (kcal/mol): -1226.305698196