Molecule SMILES: CC(C)(C=O)C(=O)NC
Rotational constants A, B, C (GHz): 2.47999, 1.07934, 1.04368
Dipole moment mu (Debye): 3.5097
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1313.0835
Zero-point vibrational energy (Hartree): 0.167637
Internal energy at 0 K (Hartree): -440.333725
Internal energy at 298.15 K (Hartree): -440.322809
Enthalpy at 298.15 K (Hartree): -440.321865
Free energy at 298.15 K (Hartree): -440.370512
Heat capacity at 298.15 K (cal/mol K): 38.151
Atomization energy at 0 K (kcal/mol): -1905.7893861391
Atomization energy at 298.15 K (kcal/mol): -1916.714317829
Atomization enthalpy at 298.15 K (kcal/mol): -1927.976221852
Atomization free energy at 298.15 K (kcal/mol): -1772.369050068