Molecule SMILES: CC(C)(O)C1CC(=O)N1
Rotational constants A, B, C (GHz): 3.36893, 1.05412, 0.97835
Dipole moment mu (Debye): 3.6347
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1286.3306
Zero-point vibrational energy (Hartree): 0.168956
Internal energy at 0 K (Hartree): -440.31792
Internal energy at 298.15 K (Hartree): -440.308352
Enthalpy at 298.15 K (Hartree): -440.307407
Free energy at 298.15 K (Hartree): -440.351894
Heat capacity at 298.15 K (cal/mol K): 36.547
Atomization energy at 0 K (kcal/mol): -1895.8716063941
Atomization energy at 298.15 K (kcal/mol): -1907.6424202161
Atomization enthalpy at 298.15 K (kcal/mol): -1918.90369673
Atomization free energy at 298.15 K (kcal/mol): -1760.6860875061