Molecule SMILES: C1C2C3OCOC3CN12
Rotational constants A, B, C (GHz): 3.15142, 1.73967, 1.45227
Dipole moment mu (Debye): 1.2348
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 933.8621
Zero-point vibrational energy (Hartree): 0.150956
Internal energy at 0 K (Hartree): -439.060754
Internal energy at 298.15 K (Hartree): -439.054024
Enthalpy at 298.15 K (Hartree): -439.05308
Free energy at 298.15 K (Hartree): -439.091933
Heat capacity at 298.15 K (cal/mol K): 26.913
Atomization energy at 0 K (kcal/mol): -1734.840246814
Atomization energy at 298.15 K (kcal/mol): -1746.61482569
Atomization enthalpy at 298.15 K (kcal/mol): -1756.690737703
Atomization free energy at 298.15 K (kcal/mol): -1611.271802043