Molecule SMILES: CC(=O)C12CN1CC2
Rotational constants A, B, C (GHz): 3.78828, 1.78831, 1.41078
Dipole moment mu (Debye): 2.4103
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 912.1623
Zero-point vibrational energy (Hartree): 0.141692
Internal energy at 0 K (Hartree): -363.839059
Internal energy at 298.15 K (Hartree): -363.831354
Enthalpy at 298.15 K (Hartree): -363.83041
Free energy at 298.15 K (Hartree): -363.871186
Heat capacity at 298.15 K (cal/mol K): 28.66
Atomization energy at 0 K (kcal/mol): -1636.2485427701
Atomization energy at 298.15 K (kcal/mol): -1646.522747627
Atomization enthalpy at 298.15 K (kcal/mol): -1656.006291144
Atomization free energy at 298.15 K (kcal/mol): -1522.658118608