Molecule SMILES: C1C2C3CCCOC2C13
Rotational constants A, B, C (GHz): 2.94602, 1.70299, 1.29764
Dipole moment mu (Debye): 1.2788
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1038.1867
Zero-point vibrational energy (Hartree): 0.186514
Internal energy at 0 K (Hartree): -387.042821
Internal energy at 298.15 K (Hartree): -387.035868
Enthalpy at 298.15 K (Hartree): -387.034924
Free energy at 298.15 K (Hartree): -387.073898
Heat capacity at 298.15 K (cal/mol K): 29.335
Atomization energy at 0 K (kcal/mol): -2008.5245321101
Atomization energy at 298.15 K (kcal/mol): -2022.8260897291
Atomization enthalpy at 298.15 K (kcal/mol): -2034.680989757
Atomization free energy at 298.15 K (kcal/mol): -1865.3997693541