Molecule SMILES: O=CCC(C=O)N1CC1
Rotational constants A, B, C (GHz): 1.8979, 1.39502, 0.88788
Dipole moment mu (Debye): 1.5239
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1291.7399
Zero-point vibrational energy (Hartree): 0.144499
Internal energy at 0 K (Hartree): -439.059213
Internal energy at 298.15 K (Hartree): -439.0498
Enthalpy at 298.15 K (Hartree): -439.048855
Free energy at 298.15 K (Hartree): -439.09468
Heat capacity at 298.15 K (cal/mol K): 32.885
Atomization energy at 0 K (kcal/mol): -1733.8732554451
Atomization energy at 298.15 K (kcal/mol): -1743.964227674
Atomization enthalpy at 298.15 K (kcal/mol): -1754.039512178
Atomization free energy at 298.15 K (kcal/mol): -1612.995569266