Molecule SMILES: CC(C)(CO)C(=O)N
Rotational constants A, B, C (GHz): 3.06876, 1.52886, 1.32102
Dipole moment mu (Debye): 2.0521
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1012.1446
Zero-point vibrational energy (Hartree): 0.162554
Internal energy at 0 K (Hartree): -402.235099
Internal energy at 298.15 K (Hartree): -402.224737
Enthalpy at 298.15 K (Hartree): -402.223793
Free energy at 298.15 K (Hartree): -402.270679
Heat capacity at 298.15 K (cal/mol K): 36.522
Atomization energy at 0 K (kcal/mol): -1747.7487344531
Atomization energy at 298.15 K (kcal/mol): -1758.132125876
Atomization enthalpy at 298.15 K (kcal/mol): -1768.801661403
Atomization free energy at 298.15 K (kcal/mol): -1622.698113424