Molecule SMILES: CC(C)(CC=O)NC=O
Rotational constants A, B, C (GHz): 3.79696, 0.83738, 0.82721
Dipole moment mu (Debye): 2.7381
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1446.5939
Zero-point vibrational energy (Hartree): 0.167543
Internal energy at 0 K (Hartree): -440.323456
Internal energy at 298.15 K (Hartree): -440.312929
Enthalpy at 298.15 K (Hartree): -440.311985
Free energy at 298.15 K (Hartree): -440.359525
Heat capacity at 298.15 K (cal/mol K): 37.439
Atomization energy at 0 K (kcal/mol): -1899.3454962181
Atomization energy at 298.15 K (kcal/mol): -1910.5145289091
Atomization enthalpy at 298.15 K (kcal/mol): -1921.776432932
Atomization free energy at 298.15 K (kcal/mol): -1765.4746086851