Molecule SMILES: C1OC23CCCC2CC13
Rotational constants A, B, C (GHz): 3.01526, 1.62961, 1.26174
Dipole moment mu (Debye): 1.5282
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1060.8258
Zero-point vibrational energy (Hartree): 0.185114
Internal energy at 0 K (Hartree): -387.074681
Internal energy at 298.15 K (Hartree): -387.067239
Enthalpy at 298.15 K (Hartree): -387.066295
Free energy at 298.15 K (Hartree): -387.10671
Heat capacity at 298.15 K (cal/mol K): 30.204
Atomization energy at 0 K (kcal/mol): -2028.51696885
Atomization energy at 298.15 K (kcal/mol): -2042.5116745681
Atomization enthalpy at 298.15 K (kcal/mol): -2054.366574596
Atomization free energy at 298.15 K (kcal/mol): -1885.9895946621