Molecule SMILES: CN(C1CC1O)C(C)=O
Rotational constants A, B, C (GHz): 2.42575, 1.35557, 1.03671
Dipole moment mu (Debye): 3.1373
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1213.5094
Zero-point vibrational energy (Hartree): 0.168896
Internal energy at 0 K (Hartree): -440.290434
Internal energy at 298.15 K (Hartree): -440.280439
Enthalpy at 298.15 K (Hartree): -440.279495
Free energy at 298.15 K (Hartree): -440.325474
Heat capacity at 298.15 K (cal/mol K): 36.455
Atomization energy at 0 K (kcal/mol): -1878.62389402
Atomization energy at 298.15 K (kcal/mol): -1890.126761499
Atomization enthalpy at 298.15 K (kcal/mol): -1901.388665522
Atomization free energy at 298.15 K (kcal/mol): -1744.107299726