Molecule SMILES: OC1COC2CC3C2C13
Rotational constants A, B, C (GHz): 2.63744, 1.78757, 1.38954
Dipole moment mu (Debye): 0.5283
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 980.2686
Zero-point vibrational energy (Hartree): 0.161911
Internal energy at 0 K (Hartree): -422.989117
Internal energy at 298.15 K (Hartree): -422.981892
Enthalpy at 298.15 K (Hartree): -422.980948
Free energy at 298.15 K (Hartree): -423.020564
Heat capacity at 298.15 K (cal/mol K): 29.607
Atomization energy at 0 K (kcal/mol): -1838.4915559251
Atomization energy at 298.15 K (kcal/mol): -1850.844698099
Atomization enthalpy at 298.15 K (kcal/mol): -1861.513606117
Atomization free energy at 298.15 K (kcal/mol): -1708.713909599