Molecule SMILES: CC(C)C(=O)NCC=O
Rotational constants A, B, C (GHz): 3.98923, 0.68663, 0.66557
Dipole moment mu (Debye): 3.5249
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1754.6696
Zero-point vibrational energy (Hartree): 0.167851
Internal energy at 0 K (Hartree): -440.333866
Internal energy at 298.15 K (Hartree): -440.323067
Enthalpy at 298.15 K (Hartree): -440.322123
Free energy at 298.15 K (Hartree): -440.371961
Heat capacity at 298.15 K (cal/mol K): 37.137
Atomization energy at 0 K (kcal/mol): -1905.877864908
Atomization energy at 298.15 K (kcal/mol): -1916.876215151
Atomization enthalpy at 298.15 K (kcal/mol): -1928.138119174
Atomization free energy at 298.15 K (kcal/mol): -1773.278310609