Molecule SMILES: CC(C)(CC(=O)NC)O
Rotational constants A, B, C (GHz): 3.37219, 0.88587, 0.84134
Dipole moment mu (Debye): 4.766
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1512.8784
Zero-point vibrational energy (Hartree): 0.191668
Internal energy at 0 K (Hartree): -441.534882
Internal energy at 298.15 K (Hartree): -441.523928
Enthalpy at 298.15 K (Hartree): -441.522984
Free energy at 298.15 K (Hartree): -441.571201
Heat capacity at 298.15 K (cal/mol K): 39.899
Atomization energy at 0 K (kcal/mol): -2031.674594138
Atomization energy at 298.15 K (kcal/mol): -2044.352785974
Atomization enthalpy at 298.15 K (kcal/mol): -2056.800682007
Atomization free energy at 298.15 K (kcal/mol): -1884.589622083