Molecule SMILES: OCC1C2CC2C11CC1
Rotational constants A, B, C (GHz): 2.40634, 1.41094, 1.06213
Dipole moment mu (Debye): 1.7258
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1206.4491
Zero-point vibrational energy (Hartree): 0.182695
Internal energy at 0 K (Hartree): -387.036749
Internal energy at 298.15 K (Hartree): -387.028094
Enthalpy at 298.15 K (Hartree): -387.027149
Free energy at 298.15 K (Hartree): -387.070012
Heat capacity at 298.15 K (cal/mol K): 33.918
Atomization energy at 0 K (kcal/mol): -2004.714297462
Atomization energy at 298.15 K (kcal/mol): -2017.947834763
Atomization enthalpy at 298.15 K (kcal/mol): -2029.802107282
Atomization free energy at 298.15 K (kcal/mol): -1862.9612693801