Molecule SMILES: OCC12C3C4CC(C14)N23
Rotational constants A, B, C (GHz): 4.5933, 1.30121, 1.28579
Dipole moment mu (Debye): 2.741
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1031.9092
Zero-point vibrational energy (Hartree): 0.149531
Internal energy at 0 K (Hartree): -401.856453
Internal energy at 298.15 K (Hartree): -401.849552
Enthalpy at 298.15 K (Hartree): -401.848608
Free energy at 298.15 K (Hartree): -401.887731
Heat capacity at 298.15 K (cal/mol K): 28.079
Atomization energy at 0 K (kcal/mol): -1743.3153833681
Atomization energy at 298.15 K (kcal/mol): -1754.9832857141
Atomization enthalpy at 298.15 K (kcal/mol): -1765.059197727
Atomization free energy at 298.15 K (kcal/mol): -1620.06508566