Molecule SMILES: C1CC2C3COCC2C13
Rotational constants A, B, C (GHz): 3.52146, 1.50219, 1.40073
Dipole moment mu (Debye): 1.3217
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1017.4477
Zero-point vibrational energy (Hartree): 0.187279
Internal energy at 0 K (Hartree): -387.087359
Internal energy at 298.15 K (Hartree): -387.080605
Enthalpy at 298.15 K (Hartree): -387.079661
Free energy at 298.15 K (Hartree): -387.11815
Heat capacity at 298.15 K (cal/mol K): 28.525
Atomization energy at 0 K (kcal/mol): -2036.472527952
Atomization energy at 298.15 K (kcal/mol): -2050.8989598621
Atomization enthalpy at 298.15 K (kcal/mol): -2062.75385989
Atomization free energy at 298.15 K (kcal/mol): -1893.1682976221