Molecule SMILES: CC12OC1C(=O)C1NC21
Rotational constants A, B, C (GHz): 2.75384, 1.68767, 1.2986
Dipole moment mu (Debye): 4.2272
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 990.0779
Zero-point vibrational energy (Hartree): 0.12399
Internal energy at 0 K (Hartree): -437.851718
Internal energy at 298.15 K (Hartree): -437.844243
Enthalpy at 298.15 K (Hartree): -437.843298
Free energy at 298.15 K (Hartree): -437.883486
Heat capacity at 298.15 K (cal/mol K): 29.071
Atomization energy at 0 K (kcal/mol): -1604.0108954041
Atomization energy at 298.15 K (kcal/mol): -1613.540874587
Atomization enthalpy at 298.15 K (kcal/mol): -1622.430167081
Atomization free energy at 298.15 K (kcal/mol): -1494.183015206