Molecule SMILES: N=C1OC=NC(=O)C=C1
Rotational constants A, B, C (GHz): 3.42019, 1.41684, 1.05712
Dipole moment mu (Debye): 2.7903
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0868
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1050.036
Zero-point vibrational energy (Hartree): 0.090196
Internal energy at 0 K (Hartree): -452.774839
Internal energy at 298.15 K (Hartree): -452.767597
Enthalpy at 298.15 K (Hartree): -452.766653
Free energy at 298.15 K (Hartree): -452.807361
Heat capacity at 298.15 K (cal/mol K): 26.377
Atomization energy at 0 K (kcal/mol): -1407.507079563
Atomization energy at 298.15 K (kcal/mol): -1414.5169826021
Atomization enthalpy at 298.15 K (kcal/mol): -1421.62791459
Atomization free energy at 298.15 K (kcal/mol): -1317.90067689