Molecule SMILES: OC1CN2N=C(O)N=C12
Rotational constants A, B, C (GHz): 5.00261, 1.14249, 0.97048
Dipole moment mu (Debye): 3.5454
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1137.3515
Zero-point vibrational energy (Hartree): 0.102566
Internal energy at 0 K (Hartree): -469.980125
Internal energy at 298.15 K (Hartree): -469.972677
Enthalpy at 298.15 K (Hartree): -469.971732
Free energy at 298.15 K (Hartree): -470.012372
Heat capacity at 298.15 K (cal/mol K): 27.415
Atomization energy at 0 K (kcal/mol): -1387.379100879
Atomization energy at 298.15 K (kcal/mol): -1395.147662299
Atomization enthalpy at 298.15 K (kcal/mol): -1402.850962783
Atomization free energy at 298.15 K (kcal/mol): -1290.606545426