Molecule SMILES: OC1=C(O)C(=N)OC=C1
Rotational constants A, B, C (GHz): 2.4049, 1.89107, 1.05863
Dipole moment mu (Debye): 4.1381
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1036.839
Zero-point vibrational energy (Hartree): 0.101462
Internal energy at 0 K (Hartree): -473.856018
Internal energy at 298.15 K (Hartree): -473.848416
Enthalpy at 298.15 K (Hartree): -473.847472
Free energy at 298.15 K (Hartree): -473.887838
Heat capacity at 298.15 K (cal/mol K): 29.428
Atomization energy at 0 K (kcal/mol): -1470.3759512551
Atomization energy at 298.15 K (kcal/mol): -1478.048503798
Atomization enthalpy at 298.15 K (kcal/mol): -1485.752431791
Atomization free energy at 298.15 K (kcal/mol): -1373.695639625