Molecule SMILES: CC(O)C(N)=O
Rotational constants A, B, C (GHz): 5.05033, 3.24897, 2.23698
Dipole moment mu (Debye): 4.1096
Isotropic polarizability alpha (Bohr^3): 46.24
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 574.3293
Zero-point vibrational energy (Hartree): 0.10692
Internal energy at 0 K (Hartree): -323.665987
Internal energy at 298.15 K (Hartree): -323.658861
Enthalpy at 298.15 K (Hartree): -323.657917
Free energy at 298.15 K (Hartree): -323.69684
Heat capacity at 298.15 K (cal/mol K): 24.979
Atomization energy at 0 K (kcal/mol): -1199.007174169
Atomization energy at 298.15 K (kcal/mol): -1206.088613234
Atomization enthalpy at 298.15 K (kcal/mol): -1213.201427749
Atomization free energy at 298.15 K (kcal/mol): -1115.986478451