Molecule SMILES: OC12CC1(C=O)N1CC21
Rotational constants A, B, C (GHz): 2.5207, 1.69994, 1.34585
Dipole moment mu (Debye): 2.4403
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 977.4868
Zero-point vibrational energy (Hartree): 0.122883
Internal energy at 0 K (Hartree): -437.822488
Internal energy at 298.15 K (Hartree): -437.814543
Enthalpy at 298.15 K (Hartree): -437.813598
Free energy at 298.15 K (Hartree): -437.854863
Heat capacity at 298.15 K (cal/mol K): 30.153
Atomization energy at 0 K (kcal/mol): -1585.6688073341
Atomization energy at 298.15 K (kcal/mol): -1594.9038572871
Atomization enthalpy at 298.15 K (kcal/mol): -1603.793149781
Atomization free energy at 298.15 K (kcal/mol): -1476.2218250991