Molecule SMILES: O=COC1CC1N1CC1
Rotational constants A, B, C (GHz): 2.80818, 1.13718, 0.91894
Dipole moment mu (Debye): 2.7774
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1282.032
Zero-point vibrational energy (Hartree): 0.1462
Internal energy at 0 K (Hartree): -439.041718
Internal energy at 298.15 K (Hartree): -439.032874
Enthalpy at 298.15 K (Hartree): -439.03193
Free energy at 298.15 K (Hartree): -439.076461
Heat capacity at 298.15 K (cal/mol K): 31.69
Atomization energy at 0 K (kcal/mol): -1722.8949854901
Atomization energy at 298.15 K (kcal/mol): -1733.34301034
Atomization enthalpy at 298.15 K (kcal/mol): -1743.418922353
Atomization free energy at 298.15 K (kcal/mol): -1601.562982795