Molecule SMILES: CC(=O)CCNC(=O)C
Rotational constants A, B, C (GHz): 4.22895, 0.66941, 0.62829
Dipole moment mu (Debye): 3.5746
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1824.9285
Zero-point vibrational energy (Hartree): 0.167292
Internal energy at 0 K (Hartree): -440.348282
Internal energy at 298.15 K (Hartree): -440.337007
Enthalpy at 298.15 K (Hartree): -440.336063
Free energy at 298.15 K (Hartree): -440.387424
Heat capacity at 298.15 K (cal/mol K): 37.708
Atomization energy at 0 K (kcal/mol): -1914.924034652
Atomization energy at 298.15 K (kcal/mol): -1925.6236906111
Atomization enthalpy at 298.15 K (kcal/mol): -1936.885594634
Atomization free energy at 298.15 K (kcal/mol): -1782.9814822761