Molecule SMILES: O=C1COC23CN(C2)C13
Rotational constants A, B, C (GHz): 3.09364, 1.73941, 1.35832
Dipole moment mu (Debye): 2.1683
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 935.1181
Zero-point vibrational energy (Hartree): 0.125062
Internal energy at 0 K (Hartree): -437.782902
Internal energy at 298.15 K (Hartree): -437.776211
Enthalpy at 298.15 K (Hartree): -437.775267
Free energy at 298.15 K (Hartree): -437.813978
Heat capacity at 298.15 K (cal/mol K): 26.865
Atomization energy at 0 K (kcal/mol): -1560.8282360601
Atomization energy at 298.15 K (kcal/mol): -1570.850182299
Atomization enthalpy at 298.15 K (kcal/mol): -1579.740102302
Atomization free energy at 298.15 K (kcal/mol): -1450.5661196341