Molecule SMILES: OC1CNC11CCC1=O
Rotational constants A, B, C (GHz): 2.55072, 1.50283, 1.19684
Dipole moment mu (Debye): 1.5078
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1081.2668
Zero-point vibrational energy (Hartree): 0.147485
Internal energy at 0 K (Hartree): -439.064175
Internal energy at 298.15 K (Hartree): -439.055729
Enthalpy at 298.15 K (Hartree): -439.054785
Free energy at 298.15 K (Hartree): -439.09756
Heat capacity at 298.15 K (cal/mol K): 31.792
Atomization energy at 0 K (kcal/mol): -1736.986955103
Atomization energy at 298.15 K (kcal/mol): -1747.6847285351
Atomization enthalpy at 298.15 K (kcal/mol): -1757.760640548
Atomization free energy at 298.15 K (kcal/mol): -1614.802795186