Molecule SMILES: CC(C)C(=O)NC(=O)C
Rotational constants A, B, C (GHz): 3.2766, 0.87715, 0.7794
Dipole moment mu (Debye): 5.659
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1556.4725
Zero-point vibrational energy (Hartree): 0.167825
Internal energy at 0 K (Hartree): -440.35685
Internal energy at 298.15 K (Hartree): -440.345963
Enthalpy at 298.15 K (Hartree): -440.345019
Free energy at 298.15 K (Hartree): -440.394269
Heat capacity at 298.15 K (cal/mol K): 37.599
Atomization energy at 0 K (kcal/mol): -1920.3005317641
Atomization energy at 298.15 K (kcal/mol): -1931.243661215
Atomization enthalpy at 298.15 K (kcal/mol): -1942.505565238
Atomization free energy at 298.15 K (kcal/mol): -1787.2767813811