Molecule SMILES: N=C1OC(=O)N=CN=C1
Rotational constants A, B, C (GHz): 2.59481, 1.87075, 1.24261
Dipole moment mu (Debye): 2.4242
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): -0.1092
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 936.1069
Zero-point vibrational energy (Hartree): 0.078302
Internal energy at 0 K (Hartree): -468.827696
Internal energy at 298.15 K (Hartree): -468.820629
Enthalpy at 298.15 K (Hartree): -468.819685
Free energy at 298.15 K (Hartree): -468.860003
Heat capacity at 298.15 K (cal/mol K): 25.384
Atomization energy at 0 K (kcal/mol): -1292.071151432
Atomization energy at 298.15 K (kcal/mol): -1298.301688293
Atomization enthalpy at 298.15 K (kcal/mol): -1304.819624276
Atomization free energy at 298.15 K (kcal/mol): -1208.707208291