Molecule SMILES: OCC1C2C3CC2C13
Rotational constants A, B, C (GHz): 6.06544, 1.33797, 1.3274
Dipole moment mu (Debye): 1.3111
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 981.054
Zero-point vibrational energy (Hartree): 0.154571
Internal energy at 0 K (Hartree): -347.716972
Internal energy at 298.15 K (Hartree): -347.709981
Enthalpy at 298.15 K (Hartree): -347.709037
Free energy at 298.15 K (Hartree): -347.748285
Heat capacity at 298.15 K (cal/mol K): 27.246
Atomization energy at 0 K (kcal/mol): -1708.242022831
Atomization energy at 298.15 K (kcal/mol): -1719.8534493671
Atomization enthalpy at 298.15 K (kcal/mol): -1729.929988889
Atomization free energy at 298.15 K (kcal/mol): -1587.7634323761