Molecule SMILES: CC12NC(=O)C3OC1C23
Rotational constants A, B, C (GHz): 3.03702, 1.76547, 1.3226
Dipole moment mu (Debye): 4.5967
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 954.6866
Zero-point vibrational energy (Hartree): 0.125142
Internal energy at 0 K (Hartree): -437.872268
Internal energy at 298.15 K (Hartree): -437.865206
Enthalpy at 298.15 K (Hartree): -437.864262
Free energy at 298.15 K (Hartree): -437.903398
Heat capacity at 298.15 K (cal/mol K): 28.332
Atomization energy at 0 K (kcal/mol): -1616.9062053541
Atomization energy at 298.15 K (kcal/mol): -1626.695345754
Atomization enthalpy at 298.15 K (kcal/mol): -1635.585265757
Atomization free energy at 298.15 K (kcal/mol): -1506.677974414