Molecule SMILES: C1C2C3OCC33CN2C13
Rotational constants A, B, C (GHz): 3.02358, 2.09105, 1.71447
Dipole moment mu (Debye): 1.1934
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 848.6411
Zero-point vibrational energy (Hartree): 0.150961
Internal energy at 0 K (Hartree): -401.841029
Internal energy at 298.15 K (Hartree): -401.835011
Enthalpy at 298.15 K (Hartree): -401.834067
Free energy at 298.15 K (Hartree): -401.871
Heat capacity at 298.15 K (cal/mol K): 26.056
Atomization energy at 0 K (kcal/mol): -1733.6366845521
Atomization energy at 298.15 K (kcal/mol): -1745.858677345
Atomization enthalpy at 298.15 K (kcal/mol): -1755.934589358
Atomization free energy at 298.15 K (kcal/mol): -1609.566232581