Molecule SMILES: CC1=COC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 3.07861, 1.49358, 1.01201
Dipole moment mu (Debye): 5.2188
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1102.8284
Zero-point vibrational energy (Hartree): 0.100191
Internal energy at 0 K (Hartree): -473.860078
Internal energy at 298.15 K (Hartree): -473.852192
Enthalpy at 298.15 K (Hartree): -473.851248
Free energy at 298.15 K (Hartree): -473.89302
Heat capacity at 298.15 K (cal/mol K): 28.772
Atomization energy at 0 K (kcal/mol): -1472.9236377951
Atomization energy at 298.15 K (kcal/mol): -1480.417977782
Atomization enthalpy at 298.15 K (kcal/mol): -1488.121905775
Atomization free energy at 298.15 K (kcal/mol): -1376.947391263