Molecule SMILES: O=CN1CC11CC2OC12
Rotational constants A, B, C (GHz): 4.10805, 1.08838, 1.04984
Dipole moment mu (Debye): 3.9019
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1155.2788
Zero-point vibrational energy (Hartree): 0.123288
Internal energy at 0 K (Hartree): -437.827209
Internal energy at 298.15 K (Hartree): -437.819509
Enthalpy at 298.15 K (Hartree): -437.818565
Free energy at 298.15 K (Hartree): -437.859916
Heat capacity at 298.15 K (cal/mol K): 28.671
Atomization energy at 0 K (kcal/mol): -1588.631277323
Atomization energy at 298.15 K (kcal/mol): -1598.0200669811
Atomization enthalpy at 298.15 K (kcal/mol): -1606.909986984
Atomization free energy at 298.15 K (kcal/mol): -1479.392628076