Molecule SMILES: CC(=O)C(C=O)N1CC1
Rotational constants A, B, C (GHz): 1.92709, 1.6045, 0.92775
Dipole moment mu (Debye): 4.1637
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1242.7385
Zero-point vibrational energy (Hartree): 0.143781
Internal energy at 0 K (Hartree): -439.069405
Internal energy at 298.15 K (Hartree): -439.059608
Enthalpy at 298.15 K (Hartree): -439.058664
Free energy at 298.15 K (Hartree): -439.105599
Heat capacity at 298.15 K (cal/mol K): 33.967
Atomization energy at 0 K (kcal/mol): -1740.2688271731
Atomization energy at 298.15 K (kcal/mol): -1750.118835946
Atomization enthalpy at 298.15 K (kcal/mol): -1760.194747959
Atomization free energy at 298.15 K (kcal/mol): -1619.8473400371