Molecule SMILES: O=CC1CC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 3.14198, 1.22431, 0.94316
Dipole moment mu (Debye): 5.332
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0733
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1162.6524
Zero-point vibrational energy (Hartree): 0.100062
Internal energy at 0 K (Hartree): -473.878277
Internal energy at 298.15 K (Hartree): -473.870197
Enthalpy at 298.15 K (Hartree): -473.869253
Free energy at 298.15 K (Hartree): -473.911967
Heat capacity at 298.15 K (cal/mol K): 28.585
Atomization energy at 0 K (kcal/mol): -1484.3436740861
Atomization energy at 298.15 K (kcal/mol): -1491.7162773271
Atomization enthalpy at 298.15 K (kcal/mol): -1499.4202053201
Atomization free energy at 298.15 K (kcal/mol): -1388.8368042861