Molecule SMILES: CC12NC(=O)C1C1OC21
Rotational constants A, B, C (GHz): 2.51602, 1.91226, 1.37297
Dipole moment mu (Debye): 4.6741
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 949.7101
Zero-point vibrational energy (Hartree): 0.12372
Internal energy at 0 K (Hartree): -437.854289
Internal energy at 298.15 K (Hartree): -437.846881
Enthalpy at 298.15 K (Hartree): -437.845937
Free energy at 298.15 K (Hartree): -437.885834
Heat capacity at 298.15 K (cal/mol K): 29.204
Atomization energy at 0 K (kcal/mol): -1605.624221043
Atomization energy at 298.15 K (kcal/mol): -1615.196243329
Atomization enthalpy at 298.15 K (kcal/mol): -1624.086163332
Atomization free energy at 298.15 K (kcal/mol): -1495.656406338