Molecule SMILES: O=C1CNC2C3OC2C13
Rotational constants A, B, C (GHz): 3.09732, 1.70228, 1.26393
Dipole moment mu (Debye): 2.983
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 961.5136
Zero-point vibrational energy (Hartree): 0.125965
Internal energy at 0 K (Hartree): -437.82536
Internal energy at 298.15 K (Hartree): -437.818645
Enthalpy at 298.15 K (Hartree): -437.817701
Free energy at 298.15 K (Hartree): -437.856655
Heat capacity at 298.15 K (cal/mol K): 26.81
Atomization energy at 0 K (kcal/mol): -1587.471013182
Atomization energy at 298.15 K (kcal/mol): -1597.4778992051
Atomization enthalpy at 298.15 K (kcal/mol): -1606.367819208
Atomization free energy at 298.15 K (kcal/mol): -1477.346321227