Molecule SMILES: CC12OC3CN(C13)C2=O
Rotational constants A, B, C (GHz): 2.53436, 2.13709, 1.50068
Dipole moment mu (Debye): 3.6415
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 899.7331
Zero-point vibrational energy (Hartree): 0.124348
Internal energy at 0 K (Hartree): -437.841286
Internal energy at 298.15 K (Hartree): -437.83413
Enthalpy at 298.15 K (Hartree): -437.833185
Free energy at 298.15 K (Hartree): -437.872667
Heat capacity at 298.15 K (cal/mol K): 27.839
Atomization energy at 0 K (kcal/mol): -1597.4647215161
Atomization energy at 298.15 K (kcal/mol): -1607.1948760701
Atomization enthalpy at 298.15 K (kcal/mol): -1616.084168564
Atomization free energy at 298.15 K (kcal/mol): -1487.3939953351