Molecule SMILES: CC(=O)CN(C)C(=O)C
Rotational constants A, B, C (GHz): 2.78145, 1.06856, 0.93594
Dipole moment mu (Debye): 3.2895
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1366.3262
Zero-point vibrational energy (Hartree): 0.16731
Internal energy at 0 K (Hartree): -440.338709
Internal energy at 298.15 K (Hartree): -440.327784
Enthalpy at 298.15 K (Hartree): -440.326839
Free energy at 298.15 K (Hartree): -440.376344
Heat capacity at 298.15 K (cal/mol K): 37.407
Atomization energy at 0 K (kcal/mol): -1908.916890995
Atomization energy at 298.15 K (kcal/mol): -1919.836175104
Atomization enthalpy at 298.15 K (kcal/mol): -1931.097451618
Atomization free energy at 298.15 K (kcal/mol): -1776.028682556