Molecule SMILES: N=C1OC=NC(=O)N=C1
Rotational constants A, B, C (GHz): 3.1024, 1.59821, 1.22651
Dipole moment mu (Debye): 4.2937
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 952.9695
Zero-point vibrational energy (Hartree): 0.078312
Internal energy at 0 K (Hartree): -468.825334
Internal energy at 298.15 K (Hartree): -468.818297
Enthalpy at 298.15 K (Hartree): -468.817352
Free energy at 298.15 K (Hartree): -468.857465
Heat capacity at 298.15 K (cal/mol K): 25.424
Atomization energy at 0 K (kcal/mol): -1290.588975174
Atomization energy at 298.15 K (kcal/mol): -1296.838337305
Atomization enthalpy at 298.15 K (kcal/mol): -1303.3556457791
Atomization free energy at 298.15 K (kcal/mol): -1207.114590449