Molecule SMILES: C1C2C3CC4OC4C2C13
Rotational constants A, B, C (GHz): 3.54353, 1.69783, 1.44369
Dipole moment mu (Debye): 1.7657
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3419
Electronic spatial extent r2 (Bohr^2): 945.2898
Zero-point vibrational energy (Hartree): 0.162904
Internal energy at 0 K (Hartree): -385.836469
Internal energy at 298.15 K (Hartree): -385.830248
Enthalpy at 298.15 K (Hartree): -385.829303
Free energy at 298.15 K (Hartree): -385.866737
Heat capacity at 298.15 K (cal/mol K): 26.849
Atomization energy at 0 K (kcal/mol): -1879.3794148561
Atomization energy at 298.15 K (kcal/mol): -1892.3632035751
Atomization enthalpy at 298.15 K (kcal/mol): -1903.031484084
Atomization free energy at 298.15 K (kcal/mol): -1749.1179590911