Molecule SMILES: CC(O)CC(N)=O
Rotational constants A, B, C (GHz): 5.33936, 1.64693, 1.31797
Dipole moment mu (Debye): 4.7725
Isotropic polarizability alpha (Bohr^3): 57.81
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 901.9055
Zero-point vibrational energy (Hartree): 0.135762
Internal energy at 0 K (Hartree): -362.958208
Internal energy at 298.15 K (Hartree): -362.94998
Enthalpy at 298.15 K (Hartree): -362.949036
Free energy at 298.15 K (Hartree): -362.990904
Heat capacity at 298.15 K (cal/mol K): 29.418
Atomization energy at 0 K (kcal/mol): -1478.1878107961
Atomization energy at 298.15 K (kcal/mol): -1487.244020684
Atomization enthalpy at 298.15 K (kcal/mol): -1496.135195705
Atomization free energy at 298.15 K (kcal/mol): -1373.825533988