Molecule SMILES: OCC12CN3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.70043, 1.50042, 1.34989
Dipole moment mu (Debye): 2.9826
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 983.0845
Zero-point vibrational energy (Hartree): 0.14876
Internal energy at 0 K (Hartree): -401.841402
Internal energy at 298.15 K (Hartree): -401.834268
Enthalpy at 298.15 K (Hartree): -401.833324
Free energy at 298.15 K (Hartree): -401.872921
Heat capacity at 298.15 K (cal/mol K): 28.725
Atomization energy at 0 K (kcal/mol): -1733.870745409
Atomization energy at 298.15 K (kcal/mol): -1745.3924381581
Atomization enthalpy at 298.15 K (kcal/mol): -1755.468350171
Atomization free energy at 298.15 K (kcal/mol): -1610.7716773701