Molecule SMILES: CC(O)CCNC=O
Rotational constants A, B, C (GHz): 4.41271, 0.89772, 0.7997
Dipole moment mu (Debye): 3.6886
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1426.7324
Zero-point vibrational energy (Hartree): 0.163952
Internal energy at 0 K (Hartree): -402.228349
Internal energy at 298.15 K (Hartree): -402.218602
Enthalpy at 298.15 K (Hartree): -402.217658
Free energy at 298.15 K (Hartree): -402.263866
Heat capacity at 298.15 K (cal/mol K): 34.002
Atomization energy at 0 K (kcal/mol): -1743.513048703
Atomization energy at 298.15 K (kcal/mol): -1754.282358161
Atomization enthalpy at 298.15 K (kcal/mol): -1764.951893688
Atomization free energy at 298.15 K (kcal/mol): -1618.422894607