Molecule SMILES: N=C1NN=NN1CC#C
Rotational constants A, B, C (GHz): 3.06513, 1.28644, 1.03191
Dipole moment mu (Debye): 1.4576
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1126.2466
Zero-point vibrational energy (Hartree): 0.100584
Internal energy at 0 K (Hartree): -428.974015
Internal energy at 298.15 K (Hartree): -428.965665
Enthalpy at 298.15 K (Hartree): -428.964721
Free energy at 298.15 K (Hartree): -429.008117
Heat capacity at 298.15 K (cal/mol K): 29.838
Atomization energy at 0 K (kcal/mol): -1359.345763813
Atomization energy at 298.15 K (kcal/mol): -1366.548312115
Atomization enthalpy at 298.15 K (kcal/mol): -1374.252240108
Atomization free energy at 298.15 K (kcal/mol): -1263.633071061