Molecule SMILES: CC(=O)C(C)(C)C(=O)N
Rotational constants A, B, C (GHz): 2.10235, 1.43469, 1.19897
Dipole moment mu (Debye): 2.0714
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1168.2506
Zero-point vibrational energy (Hartree): 0.168029
Internal energy at 0 K (Hartree): -440.35004
Internal energy at 298.15 K (Hartree): -440.33959
Enthalpy at 298.15 K (Hartree): -440.338645
Free energy at 298.15 K (Hartree): -440.385867
Heat capacity at 298.15 K (cal/mol K): 38.477
Atomization energy at 0 K (kcal/mol): -1916.0271954741
Atomization energy at 298.15 K (kcal/mol): -1927.2445463581
Atomization enthalpy at 298.15 K (kcal/mol): -1938.505822872
Atomization free energy at 298.15 K (kcal/mol): -1782.0044507631