Molecule SMILES: N=C1OC=C(C=O)C=N1
Rotational constants A, B, C (GHz): 5.21386, 1.07017, 0.88792
Dipole moment mu (Debye): 4.2016
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1193.9499
Zero-point vibrational energy (Hartree): 0.089691
Internal energy at 0 K (Hartree): -452.778026
Internal energy at 298.15 K (Hartree): -452.770725
Enthalpy at 298.15 K (Hartree): -452.769781
Free energy at 298.15 K (Hartree): -452.81044
Heat capacity at 298.15 K (cal/mol K): 26.482
Atomization energy at 0 K (kcal/mol): -1409.5069507461
Atomization energy at 298.15 K (kcal/mol): -1416.479830754
Atomization enthalpy at 298.15 K (kcal/mol): -1423.590762742
Atomization free energy at 298.15 K (kcal/mol): -1319.8327771011