Molecule SMILES: O=C1OC2CN3CCC123
Rotational constants A, B, C (GHz): 3.0, 1.73509, 1.31659
Dipole moment mu (Debye): 4.8058
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 958.9946
Zero-point vibrational energy (Hartree): 0.12569
Internal energy at 0 K (Hartree): -437.850101
Internal energy at 298.15 K (Hartree): -437.843263
Enthalpy at 298.15 K (Hartree): -437.842319
Free energy at 298.15 K (Hartree): -437.881422
Heat capacity at 298.15 K (cal/mol K): 26.731
Atomization energy at 0 K (kcal/mol): -1602.9962133511
Atomization energy at 298.15 K (kcal/mol): -1612.925915767
Atomization enthalpy at 298.15 K (kcal/mol): -1621.81583577
Atomization free energy at 298.15 K (kcal/mol): -1492.88783663