Molecule SMILES: OCC1C2C3CCC2C13
Rotational constants A, B, C (GHz): 4.57394, 1.04271, 1.00127
Dipole moment mu (Debye): 1.2901
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1268.1252
Zero-point vibrational energy (Hartree): 0.184856
Internal energy at 0 K (Hartree): -387.048388
Internal energy at 298.15 K (Hartree): -387.040575
Enthalpy at 298.15 K (Hartree): -387.039631
Free energy at 298.15 K (Hartree): -387.080865
Heat capacity at 298.15 K (cal/mol K): 31.102
Atomization energy at 0 K (kcal/mol): -2012.017874713
Atomization energy at 298.15 K (kcal/mol): -2025.779774592
Atomization enthalpy at 298.15 K (kcal/mol): -2037.63467462
Atomization free energy at 298.15 K (kcal/mol): -1869.7716245571