Molecule SMILES: N=C1CC2=C(N1)N=CO2
Rotational constants A, B, C (GHz): 4.99889, 1.32685, 1.05719
Dipole moment mu (Debye): 1.079
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1044.3391
Zero-point vibrational energy (Hartree): 0.103995
Internal energy at 0 K (Hartree): -432.892091
Internal energy at 298.15 K (Hartree): -432.885392
Enthalpy at 298.15 K (Hartree): -432.884448
Free energy at 298.15 K (Hartree): -432.923268
Heat capacity at 298.15 K (cal/mol K): 25.855
Atomization energy at 0 K (kcal/mol): -1468.812826336
Atomization energy at 298.15 K (kcal/mol): -1477.0520195061
Atomization enthalpy at 298.15 K (kcal/mol): -1484.755947499
Atomization free energy at 298.15 K (kcal/mol): -1371.624859925