Molecule SMILES: CCC(O)C(N)=O
Rotational constants A, B, C (GHz): 4.47106, 1.80515, 1.41321
Dipole moment mu (Debye): 3.9902
Isotropic polarizability alpha (Bohr^3): 57.39
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 870.3957
Zero-point vibrational energy (Hartree): 0.135418
Internal energy at 0 K (Hartree): -362.955075
Internal energy at 298.15 K (Hartree): -362.946637
Enthalpy at 298.15 K (Hartree): -362.945693
Free energy at 298.15 K (Hartree): -362.987951
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1476.2218250991
Atomization energy at 298.15 K (kcal/mol): -1485.146258097
Atomization enthalpy at 298.15 K (kcal/mol): -1494.037433118
Atomization free energy at 298.15 K (kcal/mol): -1371.972499911