Molecule SMILES: CCNC(=O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.78244, 0.95807, 0.89095
Dipole moment mu (Debye): 2.5994
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1478.416
Zero-point vibrational energy (Hartree): 0.191401
Internal energy at 0 K (Hartree): -441.534051
Internal energy at 298.15 K (Hartree): -441.522873
Enthalpy at 298.15 K (Hartree): -441.521929
Free energy at 298.15 K (Hartree): -441.571194
Heat capacity at 298.15 K (cal/mol K): 40.392
Atomization energy at 0 K (kcal/mol): -2031.153134159
Atomization energy at 298.15 K (kcal/mol): -2043.690763979
Atomization enthalpy at 298.15 K (kcal/mol): -2056.138660012
Atomization free energy at 298.15 K (kcal/mol): -1884.58522952