Molecule SMILES: Cc1c(ocnc1=O)C
Rotational constants A, B, C (GHz): 2.37329, 1.83311, 1.04757
Dipole moment mu (Debye): 5.232
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1095.6268
Zero-point vibrational energy (Hartree): 0.12385
Internal energy at 0 K (Hartree): -437.949828
Internal energy at 298.15 K (Hartree): -437.941276
Enthalpy at 298.15 K (Hartree): -437.940332
Free energy at 298.15 K (Hartree): -437.98362
Heat capacity at 298.15 K (cal/mol K): 30.467
Atomization energy at 0 K (kcal/mol): -1665.5758033941
Atomization energy at 298.15 K (kcal/mol): -1674.4299553841
Atomization enthalpy at 298.15 K (kcal/mol): -1683.3198753871
Atomization free energy at 298.15 K (kcal/mol): -1557.018001412