Molecule SMILES: N=C1OC=CC(C=O)=N1
Rotational constants A, B, C (GHz): 3.20515, 1.34248, 0.94618
Dipole moment mu (Debye): 6.2635
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.1116
HOMO-LUMO gap (Hartree): 0.1365
Electronic spatial extent r2 (Bohr^2): 1132.034
Zero-point vibrational energy (Hartree): 0.088919
Internal energy at 0 K (Hartree): -452.765966
Internal energy at 298.15 K (Hartree): -452.758462
Enthalpy at 298.15 K (Hartree): -452.757518
Free energy at 298.15 K (Hartree): -452.79896
Heat capacity at 298.15 K (cal/mol K): 26.811
Atomization energy at 0 K (kcal/mol): -1401.9391922061
Atomization energy at 298.15 K (kcal/mol): -1408.7846878871
Atomization enthalpy at 298.15 K (kcal/mol): -1415.895619875
Atomization free energy at 298.15 K (kcal/mol): -1312.6289737811