Molecule SMILES: OC1=COC(OC=N)=N1
Rotational constants A, B, C (GHz): 6.99571, 0.88166, 0.78608
Dipole moment mu (Debye): 2.6487
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1339.8885
Zero-point vibrational energy (Hartree): 0.089117
Internal energy at 0 K (Hartree): -489.900646
Internal energy at 298.15 K (Hartree): -489.892791
Enthalpy at 298.15 K (Hartree): -489.891847
Free energy at 298.15 K (Hartree): -489.934017
Heat capacity at 298.15 K (cal/mol K): 27.903
Atomization energy at 0 K (kcal/mol): -1349.7762515631
Atomization energy at 298.15 K (kcal/mol): -1356.400864076
Atomization enthalpy at 298.15 K (kcal/mol): -1363.511796064
Atomization free energy at 298.15 K (kcal/mol): -1260.446580359