Molecule SMILES: CC(C)C(=O)NC
Rotational constants A, B, C (GHz): 4.70524, 1.55728, 1.52862
Dipole moment mu (Debye): 3.3594
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 927.9197
Zero-point vibrational energy (Hartree): 0.158634
Internal energy at 0 K (Hartree): -327.02168
Internal energy at 298.15 K (Hartree): -327.012595
Enthalpy at 298.15 K (Hartree): -327.011651
Free energy at 298.15 K (Hartree): -327.056105
Heat capacity at 298.15 K (cal/mol K): 31.157
Atomization energy at 0 K (kcal/mol): -1654.350294893
Atomization energy at 298.15 K (kcal/mol): -1664.646462565
Atomization enthalpy at 298.15 K (kcal/mol): -1674.723629596
Atomization free energy at 298.15 K (kcal/mol): -1537.958043046