Molecule SMILES: COC(=O)CN1CC1C
Rotational constants A, B, C (GHz): 4.47132, 0.79254, 0.71246
Dipole moment mu (Debye): 2.1584
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1630.3417
Zero-point vibrational energy (Hartree): 0.168575
Internal energy at 0 K (Hartree): -440.283022
Internal energy at 298.15 K (Hartree): -440.272841
Enthalpy at 298.15 K (Hartree): -440.271897
Free energy at 298.15 K (Hartree): -440.319488
Heat capacity at 298.15 K (cal/mol K): 35.436
Atomization energy at 0 K (kcal/mol): -1873.9727973121
Atomization energy at 298.15 K (kcal/mol): -1885.358948117
Atomization enthalpy at 298.15 K (kcal/mol): -1896.62085214
Atomization free energy at 298.15 K (kcal/mol): -1740.351030852