Molecule SMILES: CCN1CC(C1=O)(C)C
Rotational constants A, B, C (GHz): 2.71406, 1.09235, 0.99203
Dipole moment mu (Debye): 3.4302
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1369.8284
Zero-point vibrational energy (Hartree): 0.192563
Internal energy at 0 K (Hartree): -404.389013
Internal energy at 298.15 K (Hartree): -404.378569
Enthalpy at 298.15 K (Hartree): -404.377625
Free energy at 298.15 K (Hartree): -404.424786
Heat capacity at 298.15 K (cal/mol K): 37.563
Atomization energy at 0 K (kcal/mol): -2076.81633658
Atomization energy at 298.15 K (kcal/mol): -2089.8151855151
Atomization enthalpy at 298.15 K (kcal/mol): -2102.263081548
Atomization free energy at 298.15 K (kcal/mol): -1929.644768283