Molecule SMILES: C1C2OCC3CCC2C13
Rotational constants A, B, C (GHz): 2.55624, 1.98897, 1.78426
Dipole moment mu (Debye): 1.3534
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 915.2513
Zero-point vibrational energy (Hartree): 0.187674
Internal energy at 0 K (Hartree): -387.093972
Internal energy at 298.15 K (Hartree): -387.087487
Enthalpy at 298.15 K (Hartree): -387.086542
Free energy at 298.15 K (Hartree): -387.124375
Heat capacity at 298.15 K (cal/mol K): 28.331
Atomization energy at 0 K (kcal/mol): -2040.6222449691
Atomization energy at 298.15 K (kcal/mol): -2055.2174768
Atomization enthalpy at 298.15 K (kcal/mol): -2067.071749319
Atomization free energy at 298.15 K (kcal/mol): -1897.074541147