Molecule SMILES: CCC(=O)NCC
Rotational constants A, B, C (GHz): 7.0586, 1.25628, 1.1677
Dipole moment mu (Debye): 3.3798
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1080.9387
Zero-point vibrational energy (Hartree): 0.158975
Internal energy at 0 K (Hartree): -327.023478
Internal energy at 298.15 K (Hartree): -327.014529
Enthalpy at 298.15 K (Hartree): -327.013585
Free energy at 298.15 K (Hartree): -327.058293
Heat capacity at 298.15 K (cal/mol K): 30.558
Atomization energy at 0 K (kcal/mol): -1655.478556075
Atomization energy at 298.15 K (kcal/mol): -1665.860064971
Atomization enthalpy at 298.15 K (kcal/mol): -1675.937232002
Atomization free energy at 298.15 K (kcal/mol): -1539.331032738