Molecule SMILES: COC(=O)CCNC=O
Rotational constants A, B, C (GHz): 4.32256, 0.675, 0.62859
Dipole moment mu (Debye): 3.3
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1764.5362
Zero-point vibrational energy (Hartree): 0.145714
Internal energy at 0 K (Hartree): -476.281802
Internal energy at 298.15 K (Hartree): -476.271381
Enthalpy at 298.15 K (Hartree): -476.270437
Free energy at 298.15 K (Hartree): -476.319627
Heat capacity at 298.15 K (cal/mol K): 34.435
Atomization energy at 0 K (kcal/mol): -1736.8740034831
Atomization energy at 298.15 K (kcal/mol): -1746.3318191311
Atomization enthalpy at 298.15 K (kcal/mol): -1756.407731144
Atomization free energy at 298.15 K (kcal/mol): -1617.219959854