Molecule SMILES: CC(O)C(C)(C)NC=O
Rotational constants A, B, C (GHz): 2.76679, 1.0773, 0.96527
Dipole moment mu (Debye): 3.3352
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1329.1951
Zero-point vibrational energy (Hartree): 0.191145
Internal energy at 0 K (Hartree): -441.51572
Internal energy at 298.15 K (Hartree): -441.50474
Enthalpy at 298.15 K (Hartree): -441.503795
Free energy at 298.15 K (Hartree): -441.551142
Heat capacity at 298.15 K (cal/mol K): 40.641
Atomization energy at 0 K (kcal/mol): -2019.6502666801
Atomization energy at 298.15 K (kcal/mol): -2032.3121432821
Atomization enthalpy at 298.15 K (kcal/mol): -2044.759411806
Atomization free energy at 298.15 K (kcal/mol): -1872.0024190521