Molecule SMILES: N=C1OC=NC(C=O)=C1
Rotational constants A, B, C (GHz): 3.30082, 1.30061, 0.93299
Dipole moment mu (Debye): 3.3449
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.1023
HOMO-LUMO gap (Hartree): 0.1524
Electronic spatial extent r2 (Bohr^2): 1142.3084
Zero-point vibrational energy (Hartree): 0.089858
Internal energy at 0 K (Hartree): -452.784864
Internal energy at 298.15 K (Hartree): -452.777604
Enthalpy at 298.15 K (Hartree): -452.77666
Free energy at 298.15 K (Hartree): -452.817049
Heat capacity at 298.15 K (cal/mol K): 26.394
Atomization energy at 0 K (kcal/mol): -1413.797857288
Atomization energy at 298.15 K (kcal/mol): -1420.796465165
Atomization enthalpy at 298.15 K (kcal/mol): -1427.907397153
Atomization free energy at 298.15 K (kcal/mol): -1323.979984082