Molecule SMILES: NC(=O)C1=COC(=N)O1
Rotational constants A, B, C (GHz): 4.28717, 1.13871, 0.89973
Dipole moment mu (Debye): 0.4044
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1181.914
Zero-point vibrational energy (Hartree): 0.089352
Internal energy at 0 K (Hartree): -489.932771
Internal energy at 298.15 K (Hartree): -489.924899
Enthalpy at 298.15 K (Hartree): -489.923955
Free energy at 298.15 K (Hartree): -489.9656
Heat capacity at 298.15 K (cal/mol K): 28.596
Atomization energy at 0 K (kcal/mol): -1369.9349781881
Atomization energy at 298.15 K (kcal/mol): -1376.548923048
Atomization enthalpy at 298.15 K (kcal/mol): -1383.659855036
Atomization free energy at 298.15 K (kcal/mol): -1280.265197106