Molecule SMILES: O=C1OCC1N1CCC1
Rotational constants A, B, C (GHz): 3.50163, 1.16221, 0.91976
Dipole moment mu (Debye): 4.1904
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1251.9053
Zero-point vibrational energy (Hartree): 0.148363
Internal energy at 0 K (Hartree): -439.076029
Internal energy at 298.15 K (Hartree): -439.067914
Enthalpy at 298.15 K (Hartree): -439.06697
Free energy at 298.15 K (Hartree): -439.109708
Heat capacity at 298.15 K (cal/mol K): 29.482
Atomization energy at 0 K (kcal/mol): -1744.4254467891
Atomization energy at 298.15 K (kcal/mol): -1755.3309257
Atomization enthalpy at 298.15 K (kcal/mol): -1765.406837713
Atomization free energy at 298.15 K (kcal/mol): -1622.425774518