Molecule SMILES: O=CC1COCC(=O)N1
Rotational constants A, B, C (GHz): 2.63122, 1.37236, 0.95021
Dipole moment mu (Debye): 4.0168
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1172.3879
Zero-point vibrational energy (Hartree): 0.124565
Internal energy at 0 K (Hartree): -475.058226
Internal energy at 298.15 K (Hartree): -475.050131
Enthalpy at 298.15 K (Hartree): -475.049187
Free energy at 298.15 K (Hartree): -475.09145
Heat capacity at 298.15 K (cal/mol K): 29.477
Atomization energy at 0 K (kcal/mol): -1596.9206712131
Atomization energy at 298.15 K (kcal/mol): -1606.0609673071
Atomization enthalpy at 298.15 K (kcal/mol): -1614.9508873101
Atomization free energy at 298.15 K (kcal/mol): -1487.7504204471