Molecule SMILES: N=C1ON=NN1CC#C
Rotational constants A, B, C (GHz): 3.12599, 1.27651, 1.028
Dipole moment mu (Debye): 1.8401
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1114.0921
Zero-point vibrational energy (Hartree): 0.087767
Internal energy at 0 K (Hartree): -448.835989
Internal energy at 298.15 K (Hartree): -448.827975
Enthalpy at 298.15 K (Hartree): -448.82703
Free energy at 298.15 K (Hartree): -448.869911
Heat capacity at 298.15 K (cal/mol K): 28.498
Atomization energy at 0 K (kcal/mol): -1285.004145074
Atomization energy at 298.15 K (kcal/mol): -1291.528983656
Atomization enthalpy at 298.15 K (kcal/mol): -1298.639288135
Atomization free energy at 298.15 K (kcal/mol): -1195.916064835