Molecule SMILES: CC(=O)C(C)(C)NC=O
Rotational constants A, B, C (GHz): 2.77654, 1.13598, 1.00034
Dipole moment mu (Debye): 3.2873
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1266.7925
Zero-point vibrational energy (Hartree): 0.167207
Internal energy at 0 K (Hartree): -440.334067
Internal energy at 298.15 K (Hartree): -440.323381
Enthalpy at 298.15 K (Hartree): -440.322437
Free energy at 298.15 K (Hartree): -440.369841
Heat capacity at 298.15 K (cal/mol K): 38.325
Atomization energy at 0 K (kcal/mol): -1906.0039942171
Atomization energy at 298.15 K (kcal/mol): -1917.0732529771
Atomization enthalpy at 298.15 K (kcal/mol): -1928.335157
Atomization free energy at 298.15 K (kcal/mol): -1771.947991529