Molecule SMILES: CC1(C(=O)CC(=O)N1)C
Rotational constants A, B, C (GHz): 2.50485, 1.43023, 1.14175
Dipole moment mu (Debye): 2.7425
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1125.1928
Zero-point vibrational energy (Hartree): 0.146015
Internal energy at 0 K (Hartree): -439.161981
Internal energy at 298.15 K (Hartree): -439.152854
Enthalpy at 298.15 K (Hartree): -439.15191
Free energy at 298.15 K (Hartree): -439.196146
Heat capacity at 298.15 K (cal/mol K): 33.876
Atomization energy at 0 K (kcal/mol): -1798.3611003571
Atomization energy at 298.15 K (kcal/mol): -1808.63154016
Atomization enthalpy at 298.15 K (kcal/mol): -1818.707452173
Atomization free energy at 298.15 K (kcal/mol): -1676.66639746