Molecule SMILES: CCCN(C)C(=O)CC
Rotational constants A, B, C (GHz): 3.05945, 0.82797, 0.69682
Dipole moment mu (Debye): 3.2962
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1749.4614
Zero-point vibrational energy (Hartree): 0.215278
Internal energy at 0 K (Hartree): -405.591276
Internal energy at 298.15 K (Hartree): -405.579598
Enthalpy at 298.15 K (Hartree): -405.578654
Free energy at 298.15 K (Hartree): -405.629512
Heat capacity at 298.15 K (cal/mol K): 40.474
Atomization energy at 0 K (kcal/mol): -2203.395569533
Atomization energy at 298.15 K (kcal/mol): -2217.39717785
Atomization enthalpy at 298.15 K (kcal/mol): -2231.031065893
Atomization free energy at 298.15 K (kcal/mol): -2044.398594131