Molecule SMILES: OC1=C(OC=N)OC=N1
Rotational constants A, B, C (GHz): 3.40743, 1.18386, 0.91948
Dipole moment mu (Debye): 3.094
Isotropic polarizability alpha (Bohr^3): 63.33
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1185.2349
Zero-point vibrational energy (Hartree): 0.089094
Internal energy at 0 K (Hartree): -489.893271
Internal energy at 298.15 K (Hartree): -489.885393
Enthalpy at 298.15 K (Hartree): -489.884448
Free energy at 298.15 K (Hartree): -489.927099
Heat capacity at 298.15 K (cal/mol K): 27.718
Atomization energy at 0 K (kcal/mol): -1345.1483726881
Atomization energy at 298.15 K (kcal/mol): -1351.758552494
Atomization enthalpy at 298.15 K (kcal/mol): -1358.868856973
Atomization free energy at 298.15 K (kcal/mol): -1256.1054730971