Molecule SMILES: OCC1C2C3C4C3C2C14
Rotational constants A, B, C (GHz): 4.04252, 1.27396, 1.25669
Dipole moment mu (Debye): 1.7504
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1062.1645
Zero-point vibrational energy (Hartree): 0.160817
Internal energy at 0 K (Hartree): -385.805636
Internal energy at 298.15 K (Hartree): -385.798471
Enthalpy at 298.15 K (Hartree): -385.797526
Free energy at 298.15 K (Hartree): -385.837373
Heat capacity at 298.15 K (cal/mol K): 29.13
Atomization energy at 0 K (kcal/mol): -1860.031429859
Atomization energy at 298.15 K (kcal/mol): -1872.4228500821
Atomization enthalpy at 298.15 K (kcal/mol): -1883.091130591
Atomization free energy at 298.15 K (kcal/mol): -1730.691784815