Molecule SMILES: CC(CCC(N)=O)C=O
Rotational constants A, B, C (GHz): 3.52223, 0.64624, 0.61606
Dipole moment mu (Debye): 4.373
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1832.2415
Zero-point vibrational energy (Hartree): 0.167602
Internal energy at 0 K (Hartree): -440.336043
Internal energy at 298.15 K (Hartree): -440.324789
Enthalpy at 298.15 K (Hartree): -440.323845
Free energy at 298.15 K (Hartree): -440.375103
Heat capacity at 298.15 K (cal/mol K): 37.8
Atomization energy at 0 K (kcal/mol): -1907.2439520011
Atomization energy at 298.15 K (kcal/mol): -1917.9567856491
Atomization enthalpy at 298.15 K (kcal/mol): -1929.2186896721
Atomization free energy at 298.15 K (kcal/mol): -1775.2499438871