Molecule SMILES: CC(C)C(=O)C(=O)NC
Rotational constants A, B, C (GHz): 3.23181, 0.9686, 0.82508
Dipole moment mu (Debye): 1.2364
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1477.1019
Zero-point vibrational energy (Hartree): 0.16854
Internal energy at 0 K (Hartree): -440.34578
Internal energy at 298.15 K (Hartree): -440.334947
Enthalpy at 298.15 K (Hartree): -440.334003
Free energy at 298.15 K (Hartree): -440.382405
Heat capacity at 298.15 K (cal/mol K): 37.477
Atomization energy at 0 K (kcal/mol): -1913.354007134
Atomization energy at 298.15 K (kcal/mol): -1924.331022071
Atomization enthalpy at 298.15 K (kcal/mol): -1935.592926094
Atomization free energy at 298.15 K (kcal/mol): -1779.832014605