Molecule SMILES: OCC1CC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 3.22897, 1.11264, 0.8629
Dipole moment mu (Debye): 6.5826
Isotropic polarizability alpha (Bohr^3): 67.0
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1272.3669
Zero-point vibrational energy (Hartree): 0.124268
Internal energy at 0 K (Hartree): -475.070223
Internal energy at 298.15 K (Hartree): -475.061637
Enthalpy at 298.15 K (Hartree): -475.060692
Free energy at 298.15 K (Hartree): -475.10435
Heat capacity at 298.15 K (cal/mol K): 30.98
Atomization energy at 0 K (kcal/mol): -1604.4488966861
Atomization energy at 298.15 K (kcal/mol): -1613.281085861
Atomization enthalpy at 298.15 K (kcal/mol): -1622.170378355
Atomization free energy at 298.15 K (kcal/mol): -1495.845286547