Molecule SMILES: CN1CC(=O)CC1=O
Rotational constants A, B, C (GHz): 3.78381, 1.74236, 1.22026
Dipole moment mu (Debye): 2.4227
Isotropic polarizability alpha (Bohr^3): 62.77
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 938.4609
Zero-point vibrational energy (Hartree): 0.118487
Internal energy at 0 K (Hartree): -399.863838
Internal energy at 298.15 K (Hartree): -399.856153
Enthalpy at 298.15 K (Hartree): -399.855209
Free energy at 298.15 K (Hartree): -399.896355
Heat capacity at 298.15 K (cal/mol K): 27.266
Atomization energy at 0 K (kcal/mol): -1515.464355432
Atomization energy at 298.15 K (kcal/mol): -1523.973377472
Atomization enthalpy at 298.15 K (kcal/mol): -1532.270928979
Atomization free energy at 298.15 K (kcal/mol): -1415.23359788