Molecule SMILES: O=C1OC23CN(CC2)C13
Rotational constants A, B, C (GHz): 3.54082, 1.47111, 1.44242
Dipole moment mu (Debye): 3.3818
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 943.5241
Zero-point vibrational energy (Hartree): 0.125617
Internal energy at 0 K (Hartree): -437.77117
Internal energy at 298.15 K (Hartree): -437.764594
Enthalpy at 298.15 K (Hartree): -437.763649
Free energy at 298.15 K (Hartree): -437.802005
Heat capacity at 298.15 K (cal/mol K): 26.821
Atomization energy at 0 K (kcal/mol): -1553.466300472
Atomization energy at 298.15 K (kcal/mol): -1563.560410246
Atomization enthalpy at 298.15 K (kcal/mol): -1572.44970274
Atomization free energy at 298.15 K (kcal/mol): -1443.052954377