Molecule SMILES: OCCC1C2C3CC3C12
Rotational constants A, B, C (GHz): 3.88206, 0.88035, 0.8075
Dipole moment mu (Debye): 1.4764
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1477.572
Zero-point vibrational energy (Hartree): 0.182503
Internal energy at 0 K (Hartree): -386.997626
Internal energy at 298.15 K (Hartree): -386.988884
Enthalpy at 298.15 K (Hartree): -386.98794
Free energy at 298.15 K (Hartree): -387.031693
Heat capacity at 298.15 K (cal/mol K): 33.714
Atomization energy at 0 K (kcal/mol): -1980.1642628551
Atomization energy at 298.15 K (kcal/mol): -1993.343206873
Atomization enthalpy at 298.15 K (kcal/mol): -2005.198106901
Atomization free energy at 298.15 K (kcal/mol): -1838.9157520091