Molecule SMILES: C(CCO)CNC=O
Rotational constants A, B, C (GHz): 6.54052, 0.62886, 0.60801
Dipole moment mu (Debye): 4.0978
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1792.2907
Zero-point vibrational energy (Hartree): 0.16447
Internal energy at 0 K (Hartree): -402.221463
Internal energy at 298.15 K (Hartree): -402.211581
Enthalpy at 298.15 K (Hartree): -402.210637
Free energy at 298.15 K (Hartree): -402.258393
Heat capacity at 298.15 K (cal/mol K): 33.237
Atomization energy at 0 K (kcal/mol): -1739.1920217291
Atomization energy at 298.15 K (kcal/mol): -1749.876617472
Atomization enthalpy at 298.15 K (kcal/mol): -1760.546152999
Atomization free energy at 298.15 K (kcal/mol): -1614.98853785