Molecule SMILES: OCC1C2CC3C2CC13
Rotational constants A, B, C (GHz): 3.12443, 1.40557, 1.19139
Dipole moment mu (Debye): 1.289
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 1110.8387
Zero-point vibrational energy (Hartree): 0.18536
Internal energy at 0 K (Hartree): -387.047759
Internal energy at 298.15 K (Hartree): -387.040271
Enthalpy at 298.15 K (Hartree): -387.039327
Free energy at 298.15 K (Hartree): -387.079657
Heat capacity at 298.15 K (cal/mol K): 30.702
Atomization energy at 0 K (kcal/mol): -2011.623171552
Atomization energy at 298.15 K (kcal/mol): -2025.5890118561
Atomization enthalpy at 298.15 K (kcal/mol): -2037.443911884
Atomization free energy at 298.15 K (kcal/mol): -1869.0135936851