Molecule SMILES: CCNC(=O)CCO
Rotational constants A, B, C (GHz): 5.67698, 0.7973, 0.76127
Dipole moment mu (Debye): 2.2726
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1535.5589
Zero-point vibrational energy (Hartree): 0.16387
Internal energy at 0 K (Hartree): -402.232298
Internal energy at 298.15 K (Hartree): -402.222192
Enthalpy at 298.15 K (Hartree): -402.221248
Free energy at 298.15 K (Hartree): -402.269576
Heat capacity at 298.15 K (cal/mol K): 34.169
Atomization energy at 0 K (kcal/mol): -1745.991081744
Atomization energy at 298.15 K (kcal/mol): -1756.535115471
Atomization enthalpy at 298.15 K (kcal/mol): -1767.204650998
Atomization free energy at 298.15 K (kcal/mol): -1622.005970997