Molecule SMILES: CCC(=O)NCC1CO1
Rotational constants A, B, C (GHz): 5.3511, 0.65173, 0.60723
Dipole moment mu (Debye): 1.8837
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1858.0214
Zero-point vibrational energy (Hartree): 0.169511
Internal energy at 0 K (Hartree): -440.299658
Internal energy at 298.15 K (Hartree): -440.289498
Enthalpy at 298.15 K (Hartree): -440.288553
Free energy at 298.15 K (Hartree): -440.336982
Heat capacity at 298.15 K (cal/mol K): 35.259
Atomization energy at 0 K (kcal/mol): -1884.4120370361
Atomization energy at 298.15 K (kcal/mol): -1895.81136553
Atomization enthalpy at 298.15 K (kcal/mol): -1907.072642044
Atomization free energy at 298.15 K (kcal/mol): -1751.328673298