Molecule SMILES: O=C1C2CN2CC2OC12
Rotational constants A, B, C (GHz): 2.39793, 2.03289, 1.39752
Dipole moment mu (Debye): 2.621
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 930.363
Zero-point vibrational energy (Hartree): 0.125871
Internal energy at 0 K (Hartree): -437.857233
Internal energy at 298.15 K (Hartree): -437.850374
Enthalpy at 298.15 K (Hartree): -437.84943
Free energy at 298.15 K (Hartree): -437.888385
Heat capacity at 298.15 K (cal/mol K): 27.188
Atomization energy at 0 K (kcal/mol): -1607.4716075391
Atomization energy at 298.15 K (kcal/mol): -1617.388132266
Atomization enthalpy at 298.15 K (kcal/mol): -1626.278052269
Atomization free energy at 298.15 K (kcal/mol): -1497.257181797