Molecule SMILES: CCC(=O)NC(C)(C)C
Rotational constants A, B, C (GHz): 3.14338, 0.87889, 0.82823
Dipole moment mu (Debye): 3.2905
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1585.2681
Zero-point vibrational energy (Hartree): 0.214385
Internal energy at 0 K (Hartree): -405.604225
Internal energy at 298.15 K (Hartree): -405.592732
Enthalpy at 298.15 K (Hartree): -405.591787
Free energy at 298.15 K (Hartree): -405.641149
Heat capacity at 298.15 K (cal/mol K): 42.115
Atomization energy at 0 K (kcal/mol): -2211.521183574
Atomization energy at 298.15 K (kcal/mol): -2225.638881056
Atomization enthalpy at 298.15 K (kcal/mol): -2239.27214159
Atomization free energy at 298.15 K (kcal/mol): -2051.700916364