Molecule SMILES: CC(O)CC(C)C(N)=O
Rotational constants A, B, C (GHz): 2.2921, 1.07693, 0.90615
Dipole moment mu (Debye): 3.7674
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1419.1505
Zero-point vibrational energy (Hartree): 0.19264
Internal energy at 0 K (Hartree): -441.532607
Internal energy at 298.15 K (Hartree): -441.521833
Enthalpy at 298.15 K (Hartree): -441.520889
Free energy at 298.15 K (Hartree): -441.568253
Heat capacity at 298.15 K (cal/mol K): 39.83
Atomization energy at 0 K (kcal/mol): -2030.2470111631
Atomization energy at 298.15 K (kcal/mol): -2043.0381546191
Atomization enthalpy at 298.15 K (kcal/mol): -2055.486050652
Atomization free energy at 298.15 K (kcal/mol): -1882.7397255511