Molecule SMILES: CC(O)CN=C1CCO1
Rotational constants A, B, C (GHz): 3.90291, 0.92935, 0.84694
Dipole moment mu (Debye): 2.566
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1440.9286
Zero-point vibrational energy (Hartree): 0.169889
Internal energy at 0 K (Hartree): -440.280278
Internal energy at 298.15 K (Hartree): -440.270703
Enthalpy at 298.15 K (Hartree): -440.269759
Free energy at 298.15 K (Hartree): -440.31505
Heat capacity at 298.15 K (cal/mol K): 34.876
Atomization energy at 0 K (kcal/mol): -1872.2509126161
Atomization energy at 298.15 K (kcal/mol): -1884.017333875
Atomization enthalpy at 298.15 K (kcal/mol): -1895.279237898
Atomization free energy at 298.15 K (kcal/mol): -1737.56614591