Molecule SMILES: N=C1OC=NC(=O)C=N1
Rotational constants A, B, C (GHz): 2.99041, 1.61794, 1.25107
Dipole moment mu (Debye): 3.0991
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0933
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 946.4545
Zero-point vibrational energy (Hartree): 0.078093
Internal energy at 0 K (Hartree): -468.820119
Internal energy at 298.15 K (Hartree): -468.813083
Enthalpy at 298.15 K (Hartree): -468.812139
Free energy at 298.15 K (Hartree): -468.85217
Heat capacity at 298.15 K (cal/mol K): 25.546
Atomization energy at 0 K (kcal/mol): -1287.316515739
Atomization energy at 298.15 K (kcal/mol): -1293.5665053791
Atomization enthalpy at 298.15 K (kcal/mol): -1300.084441362
Atomization free energy at 298.15 K (kcal/mol): -1203.791930294