Molecule SMILES: OCC12C3CC4C(C13)N24
Rotational constants A, B, C (GHz): 3.23305, 1.48259, 1.47253
Dipole moment mu (Debye): 2.3094
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 978.8637
Zero-point vibrational energy (Hartree): 0.1496
Internal energy at 0 K (Hartree): -401.887582
Internal energy at 298.15 K (Hartree): -401.880476
Enthalpy at 298.15 K (Hartree): -401.879532
Free energy at 298.15 K (Hartree): -401.919345
Heat capacity at 298.15 K (cal/mol K): 28.531
Atomization energy at 0 K (kcal/mol): -1762.8491110291
Atomization energy at 298.15 K (kcal/mol): -1774.3883740301
Atomization enthalpy at 298.15 K (kcal/mol): -1784.464286043
Atomization free energy at 298.15 K (kcal/mol): -1639.9031551861