Molecule SMILES: OC1CN2CC(C=O)C12
Rotational constants A, B, C (GHz): 2.70853, 1.65098, 1.23265
Dipole moment mu (Debye): 1.844
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1025.6079
Zero-point vibrational energy (Hartree): 0.147866
Internal energy at 0 K (Hartree): -439.036525
Internal energy at 298.15 K (Hartree): -439.028605
Enthalpy at 298.15 K (Hartree): -439.027661
Free energy at 298.15 K (Hartree): -439.069229
Heat capacity at 298.15 K (cal/mol K): 30.128
Atomization energy at 0 K (kcal/mol): -1719.636331253
Atomization energy at 298.15 K (kcal/mol): -1730.6641744191
Atomization enthalpy at 298.15 K (kcal/mol): -1740.740086432
Atomization free energy at 298.15 K (kcal/mol): -1597.024837707