Molecule SMILES: O=C1COC2C3CN3C12
Rotational constants A, B, C (GHz): 2.79055, 1.8582, 1.40845
Dipole moment mu (Debye): 2.2064
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 920.0909
Zero-point vibrational energy (Hartree): 0.125116
Internal energy at 0 K (Hartree): -437.838964
Internal energy at 298.15 K (Hartree): -437.831944
Enthalpy at 298.15 K (Hartree): -437.831
Free energy at 298.15 K (Hartree): -437.870959
Heat capacity at 298.15 K (cal/mol K): 26.904
Atomization energy at 0 K (kcal/mol): -1596.007645618
Atomization energy at 298.15 K (kcal/mol): -1605.823141396
Atomization enthalpy at 298.15 K (kcal/mol): -1614.713061399
Atomization free energy at 298.15 K (kcal/mol): -1486.322209963