Molecule SMILES: CN(CC1CN1)C(C)=O
Rotational constants A, B, C (GHz): 3.46366, 0.91864, 0.77975
Dipole moment mu (Debye): 2.8891
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1507.0523
Zero-point vibrational energy (Hartree): 0.18178
Internal energy at 0 K (Hartree): -420.406485
Internal energy at 298.15 K (Hartree): -420.396228
Enthalpy at 298.15 K (Hartree): -420.395283
Free energy at 298.15 K (Hartree): -420.44337
Heat capacity at 298.15 K (cal/mol K): 36.139
Atomization energy at 0 K (kcal/mol): -1939.176002484
Atomization energy at 298.15 K (kcal/mol): -1951.403015349
Atomization enthalpy at 298.15 K (kcal/mol): -1963.257287868
Atomization free energy at 298.15 K (kcal/mol): -1799.079598162