Molecule SMILES: C1C2CC3C4OC4C2C13
Rotational constants A, B, C (GHz): 3.51913, 1.79604, 1.65616
Dipole moment mu (Debye): 1.8859
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3456
Electronic spatial extent r2 (Bohr^2): 882.6173
Zero-point vibrational energy (Hartree): 0.16391
Internal energy at 0 K (Hartree): -385.864132
Internal energy at 298.15 K (Hartree): -385.858322
Enthalpy at 298.15 K (Hartree): -385.857378
Free energy at 298.15 K (Hartree): -385.893892
Heat capacity at 298.15 K (cal/mol K): 26.04
Atomization energy at 0 K (kcal/mol): -1896.738196323
Atomization energy at 298.15 K (kcal/mol): -1909.9798912411
Atomization enthalpy at 298.15 K (kcal/mol): -1920.648799259
Atomization free energy at 298.15 K (kcal/mol): -1766.1579659861