Molecule SMILES: CN(CC1CO1)C=O
Rotational constants A, B, C (GHz): 5.63084, 1.05629, 0.95607
Dipole moment mu (Debye): 4.086
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1195.4287
Zero-point vibrational energy (Hartree): 0.141155
Internal energy at 0 K (Hartree): -400.995259
Internal energy at 298.15 K (Hartree): -400.986672
Enthalpy at 298.15 K (Hartree): -400.985727
Free energy at 298.15 K (Hartree): -401.029259
Heat capacity at 298.15 K (cal/mol K): 29.657
Atomization energy at 0 K (kcal/mol): -1597.589595807
Atomization energy at 298.15 K (kcal/mol): -1607.309710217
Atomization enthalpy at 298.15 K (kcal/mol): -1616.792626225
Atomization free energy at 298.15 K (kcal/mol): -1484.91847233