Molecule SMILES: CC(=O)N(C)CC=O
Rotational constants A, B, C (GHz): 3.9569, 1.20513, 0.99653
Dipole moment mu (Debye): 3.959
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1163.8872
Zero-point vibrational energy (Hartree): 0.13906
Internal energy at 0 K (Hartree): -401.035471
Internal energy at 298.15 K (Hartree): -401.025972
Enthalpy at 298.15 K (Hartree): -401.025028
Free energy at 298.15 K (Hartree): -401.070871
Heat capacity at 298.15 K (cal/mol K): 31.858
Atomization energy at 0 K (kcal/mol): -1622.822987715
Atomization energy at 298.15 K (kcal/mol): -1631.970813917
Atomization enthalpy at 298.15 K (kcal/mol): -1641.454357434
Atomization free energy at 298.15 K (kcal/mol): -1511.030376838