Molecule SMILES: NC1=CC(=O)OC(=N)O1
Rotational constants A, B, C (GHz): 2.16634, 1.89403, 1.01085
Dipole moment mu (Debye): 5.3105
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1069.6587
Zero-point vibrational energy (Hartree): 0.089428
Internal energy at 0 K (Hartree): -489.946323
Internal energy at 298.15 K (Hartree): -489.938555
Enthalpy at 298.15 K (Hartree): -489.937611
Free energy at 298.15 K (Hartree): -489.979076
Heat capacity at 298.15 K (cal/mol K): 28.705
Atomization energy at 0 K (kcal/mol): -1378.4389801561
Atomization energy at 298.15 K (kcal/mol): -1385.118185952
Atomization enthalpy at 298.15 K (kcal/mol): -1392.22911794
Atomization free energy at 298.15 K (kcal/mol): -1288.72150839