Molecule SMILES: CCC(OC(N)=O)C=O
Rotational constants A, B, C (GHz): 2.0244, 1.29406, 0.93943
Dipole moment mu (Debye): 2.601
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1308.9876
Zero-point vibrational energy (Hartree): 0.144979
Internal energy at 0 K (Hartree): -476.28064
Internal energy at 298.15 K (Hartree): -476.270509
Enthalpy at 298.15 K (Hartree): -476.269565
Free energy at 298.15 K (Hartree): -476.316723
Heat capacity at 298.15 K (cal/mol K): 35.304
Atomization energy at 0 K (kcal/mol): -1736.1448380251
Atomization energy at 298.15 K (kcal/mol): -1745.784631283
Atomization enthalpy at 298.15 K (kcal/mol): -1755.860543296
Atomization free energy at 298.15 K (kcal/mol): -1615.3976737181