Molecule SMILES: CC12OC3C(NC13)C2=O
Rotational constants A, B, C (GHz): 2.41698, 2.11138, 1.62657
Dipole moment mu (Debye): 2.257
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 880.776
Zero-point vibrational energy (Hartree): 0.125003
Internal energy at 0 K (Hartree): -437.838856
Internal energy at 298.15 K (Hartree): -437.831815
Enthalpy at 298.15 K (Hartree): -437.830871
Free energy at 298.15 K (Hartree): -437.870141
Heat capacity at 298.15 K (cal/mol K): 27.742
Atomization energy at 0 K (kcal/mol): -1595.9398746461
Atomization energy at 298.15 K (kcal/mol): -1605.742192735
Atomization enthalpy at 298.15 K (kcal/mol): -1614.632112738
Atomization free energy at 298.15 K (kcal/mol): -1485.8089076011