Molecule SMILES: OCC(=O)C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.65104, 0.84993, 0.80352
Dipole moment mu (Debye): 3.1925
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1395.7352
Zero-point vibrational energy (Hartree): 0.122652
Internal energy at 0 K (Hartree): -475.051342
Internal energy at 298.15 K (Hartree): -475.042411
Enthalpy at 298.15 K (Hartree): -475.041467
Free energy at 298.15 K (Hartree): -475.086351
Heat capacity at 298.15 K (cal/mol K): 31.558
Atomization energy at 0 K (kcal/mol): -1592.6008992571
Atomization energy at 298.15 K (kcal/mol): -1601.216597827
Atomization enthalpy at 298.15 K (kcal/mol): -1610.10651783
Atomization free energy at 298.15 K (kcal/mol): -1484.550752056