Molecule SMILES: N=C1NC2=C(N1)N=CO2
Rotational constants A, B, C (GHz): 5.28693, 1.36729, 1.09084
Dipole moment mu (Debye): 2.6282
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1003.7114
Zero-point vibrational energy (Hartree): 0.09264
Internal energy at 0 K (Hartree): -448.941103
Internal energy at 298.15 K (Hartree): -448.934572
Enthalpy at 298.15 K (Hartree): -448.933628
Free energy at 298.15 K (Hartree): -448.971897
Heat capacity at 298.15 K (cal/mol K): 25.654
Atomization energy at 0 K (kcal/mol): -1350.9641261
Atomization energy at 298.15 K (kcal/mol): -1358.419560529
Atomization enthalpy at 298.15 K (kcal/mol): -1365.530492517
Atomization free energy at 298.15 K (kcal/mol): -1259.913197709