Molecule SMILES: CCC(CO)C(N)=O
Rotational constants A, B, C (GHz): 2.72185, 1.38791, 1.10312
Dipole moment mu (Debye): 2.2326
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1142.7155
Zero-point vibrational energy (Hartree): 0.163542
Internal energy at 0 K (Hartree): -402.232523
Internal energy at 298.15 K (Hartree): -402.222219
Enthalpy at 298.15 K (Hartree): -402.221275
Free energy at 298.15 K (Hartree): -402.268873
Heat capacity at 298.15 K (cal/mol K): 35.292
Atomization energy at 0 K (kcal/mol): -1746.1322712691
Atomization energy at 298.15 K (kcal/mol): -1756.552058214
Atomization enthalpy at 298.15 K (kcal/mol): -1767.221593741
Atomization free energy at 298.15 K (kcal/mol): -1621.56483217