Molecule SMILES: CC(C)C(=O)CC(=O)N
Rotational constants A, B, C (GHz): 3.00253, 0.96838, 0.82019
Dipole moment mu (Debye): 2.3196
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1454.1188
Zero-point vibrational energy (Hartree): 0.168773
Internal energy at 0 K (Hartree): -440.352308
Internal energy at 298.15 K (Hartree): -440.341872
Enthalpy at 298.15 K (Hartree): -440.340928
Free energy at 298.15 K (Hartree): -440.389307
Heat capacity at 298.15 K (cal/mol K): 37.335
Atomization energy at 0 K (kcal/mol): -1917.4503858861
Atomization energy at 298.15 K (kcal/mol): -1928.6765218961
Atomization enthalpy at 298.15 K (kcal/mol): -1939.9384259191
Atomization free energy at 298.15 K (kcal/mol): -1784.163081723