Molecule SMILES: COC1C2CC3C2C13O
Rotational constants A, B, C (GHz): 2.63872, 1.56426, 1.19503
Dipole moment mu (Debye): 1.0843
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1091.5705
Zero-point vibrational energy (Hartree): 0.158773
Internal energy at 0 K (Hartree): -422.959124
Internal energy at 298.15 K (Hartree): -422.950854
Enthalpy at 298.15 K (Hartree): -422.949909
Free energy at 298.15 K (Hartree): -422.99191
Heat capacity at 298.15 K (cal/mol K): 31.979
Atomization energy at 0 K (kcal/mol): -1819.670678488
Atomization energy at 298.15 K (kcal/mol): -1831.368073757
Atomization enthalpy at 298.15 K (kcal/mol): -1842.036354266
Atomization free energy at 298.15 K (kcal/mol): -1690.733266713