Molecule SMILES: O=CN1CC1C1CCO1
Rotational constants A, B, C (GHz): 3.75788, 0.95767, 0.85526
Dipole moment mu (Debye): 3.4444
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1358.6948
Zero-point vibrational energy (Hartree): 0.147249
Internal energy at 0 K (Hartree): -439.05208
Internal energy at 298.15 K (Hartree): -439.043472
Enthalpy at 298.15 K (Hartree): -439.042528
Free energy at 298.15 K (Hartree): -439.086629
Heat capacity at 298.15 K (cal/mol K): 30.476
Atomization energy at 0 K (kcal/mol): -1729.397233748
Atomization energy at 298.15 K (kcal/mol): -1739.9933507221
Atomization enthalpy at 298.15 K (kcal/mol): -1750.069262735
Atomization free energy at 298.15 K (kcal/mol): -1607.9434943071