Molecule SMILES: C1C2C3C4OCCC13C24
Rotational constants A, B, C (GHz): 3.41261, 1.88132, 1.47392
Dipole moment mu (Debye): 1.3465
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0949
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 918.9765
Zero-point vibrational energy (Hartree): 0.16242
Internal energy at 0 K (Hartree): -385.814696
Internal energy at 298.15 K (Hartree): -385.808416
Enthalpy at 298.15 K (Hartree): -385.807472
Free energy at 298.15 K (Hartree): -385.84491
Heat capacity at 298.15 K (cal/mol K): 27.128
Atomization energy at 0 K (kcal/mol): -1865.7166613991
Atomization energy at 298.15 K (kcal/mol): -1878.6634270871
Atomization enthalpy at 298.15 K (kcal/mol): -1889.332335105
Atomization free energy at 298.15 K (kcal/mol): -1735.4213201481