Molecule SMILES: CC(C)(CC=O)C(=O)N
Rotational constants A, B, C (GHz): 2.83831, 1.02998, 0.95379
Dipole moment mu (Debye): 3.1649
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1316.6645
Zero-point vibrational energy (Hartree): 0.167592
Internal energy at 0 K (Hartree): -440.333745
Internal energy at 298.15 K (Hartree): -440.322958
Enthalpy at 298.15 K (Hartree): -440.322014
Free energy at 298.15 K (Hartree): -440.370652
Heat capacity at 298.15 K (cal/mol K): 38.415
Atomization energy at 0 K (kcal/mol): -1905.8019363191
Atomization energy at 298.15 K (kcal/mol): -1916.8078166701
Atomization enthalpy at 298.15 K (kcal/mol): -1928.0697206931
Atomization free energy at 298.15 K (kcal/mol): -1772.4569013281