Molecule SMILES: OCC1CC23CC(C2)C13
Rotational constants A, B, C (GHz): 4.0835, 1.08776, 1.03162
Dipole moment mu (Debye): 1.127
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1238.9515
Zero-point vibrational energy (Hartree): 0.183291
Internal energy at 0 K (Hartree): -386.959349
Internal energy at 298.15 K (Hartree): -386.951266
Enthalpy at 298.15 K (Hartree): -386.950321
Free energy at 298.15 K (Hartree): -386.991917
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1956.145100862
Atomization energy at 298.15 K (kcal/mol): -1969.7375733111
Atomization enthalpy at 298.15 K (kcal/mol): -1981.59184583
Atomization free energy at 298.15 K (kcal/mol): -1813.955954025