Molecule SMILES: CC(C)(CC(=O)N)C=O
Rotational constants A, B, C (GHz): 2.53041, 1.09428, 0.92074
Dipole moment mu (Debye): 1.6938
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1337.0868
Zero-point vibrational energy (Hartree): 0.167177
Internal energy at 0 K (Hartree): -440.340582
Internal energy at 298.15 K (Hartree): -440.32966
Enthalpy at 298.15 K (Hartree): -440.328716
Free energy at 298.15 K (Hartree): -440.377825
Heat capacity at 298.15 K (cal/mol K): 38.656
Atomization energy at 0 K (kcal/mol): -1910.092215352
Atomization energy at 298.15 K (kcal/mol): -1921.013381988
Atomization enthalpy at 298.15 K (kcal/mol): -1932.275286011
Atomization free energy at 298.15 K (kcal/mol): -1776.958023385