Molecule SMILES: O=CC(=O)C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.13484, 1.08796, 0.94035
Dipole moment mu (Debye): 1.2163
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.1213
HOMO-LUMO gap (Hartree): 0.1332
Electronic spatial extent r2 (Bohr^2): 1229.8123
Zero-point vibrational energy (Hartree): 0.098364
Internal energy at 0 K (Hartree): -473.808685
Internal energy at 298.15 K (Hartree): -473.799814
Enthalpy at 298.15 K (Hartree): -473.79887
Free energy at 298.15 K (Hartree): -473.84382
Heat capacity at 298.15 K (cal/mol K): 29.747
Atomization energy at 0 K (kcal/mol): -1440.6740677581
Atomization energy at 298.15 K (kcal/mol): -1447.5503113801
Atomization enthalpy at 298.15 K (kcal/mol): -1455.2542393731
Atomization free energy at 298.15 K (kcal/mol): -1346.073948463