Molecule SMILES: OCCC1C2C3CC2C13
Rotational constants A, B, C (GHz): 5.47429, 0.8002, 0.79457
Dipole moment mu (Debye): 1.3311
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3428
Electronic spatial extent r2 (Bohr^2): 1511.4311
Zero-point vibrational energy (Hartree): 0.182961
Internal energy at 0 K (Hartree): -387.005666
Internal energy at 298.15 K (Hartree): -386.997314
Enthalpy at 298.15 K (Hartree): -386.996369
Free energy at 298.15 K (Hartree): -387.039211
Heat capacity at 298.15 K (cal/mol K): 32.129
Atomization energy at 0 K (kcal/mol): -1985.2094352151
Atomization energy at 298.15 K (kcal/mol): -1998.6331077431
Atomization enthalpy at 298.15 K (kcal/mol): -2010.487380262
Atomization free energy at 298.15 K (kcal/mol): -1843.6333646711