Molecule SMILES: O=C1CN2CC3OC1C23
Rotational constants A, B, C (GHz): 3.16831, 1.83307, 1.44327
Dipole moment mu (Debye): 2.8237
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 896.2313
Zero-point vibrational energy (Hartree): 0.126154
Internal energy at 0 K (Hartree): -437.849579
Internal energy at 298.15 K (Hartree): -437.843108
Enthalpy at 298.15 K (Hartree): -437.842164
Free energy at 298.15 K (Hartree): -437.880651
Heat capacity at 298.15 K (cal/mol K): 25.804
Atomization energy at 0 K (kcal/mol): -1602.6686536531
Atomization energy at 298.15 K (kcal/mol): -1612.828651872
Atomization enthalpy at 298.15 K (kcal/mol): -1621.718571875
Atomization free energy at 298.15 K (kcal/mol): -1492.404027191