Molecule SMILES: OCC(=O)C(=O)C1CN1
Rotational constants A, B, C (GHz): 4.34499, 0.88207, 0.77855
Dipole moment mu (Debye): 1.6114
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.1047
HOMO-LUMO gap (Hartree): 0.1596
Electronic spatial extent r2 (Bohr^2): 1423.2131
Zero-point vibrational energy (Hartree): 0.122434
Internal energy at 0 K (Hartree): -475.013437
Internal energy at 298.15 K (Hartree): -475.004281
Enthalpy at 298.15 K (Hartree): -475.003337
Free energy at 298.15 K (Hartree): -475.048553
Heat capacity at 298.15 K (cal/mol K): 31.829
Atomization energy at 0 K (kcal/mol): -1568.8151706121
Atomization energy at 298.15 K (kcal/mol): -1577.289679657
Atomization enthalpy at 298.15 K (kcal/mol): -1586.17959966
Atomization free energy at 298.15 K (kcal/mol): -1460.832166874