Molecule SMILES: N=C1NCC2=C1N=CO2
Rotational constants A, B, C (GHz): 3.35269, 1.69005, 1.13332
Dipole moment mu (Debye): 4.7446
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 987.9581
Zero-point vibrational energy (Hartree): 0.104636
Internal energy at 0 K (Hartree): -432.892426
Internal energy at 298.15 K (Hartree): -432.885852
Enthalpy at 298.15 K (Hartree): -432.884908
Free energy at 298.15 K (Hartree): -432.923371
Heat capacity at 298.15 K (cal/mol K): 25.454
Atomization energy at 0 K (kcal/mol): -1469.023041851
Atomization energy at 298.15 K (kcal/mol): -1477.340673646
Atomization enthalpy at 298.15 K (kcal/mol): -1485.044601639
Atomization free energy at 298.15 K (kcal/mol): -1371.689493352