Molecule SMILES: C1OC2C3CC=CC2C13
Rotational constants A, B, C (GHz): 3.70604, 1.58601, 1.43544
Dipole moment mu (Debye): 1.6027
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 961.4231
Zero-point vibrational energy (Hartree): 0.16322
Internal energy at 0 K (Hartree): -385.880193
Internal energy at 298.15 K (Hartree): -385.873843
Enthalpy at 298.15 K (Hartree): -385.872899
Free energy at 298.15 K (Hartree): -385.9105
Heat capacity at 298.15 K (cal/mol K): 27.29
Atomization energy at 0 K (kcal/mol): -1906.8166183721
Atomization energy at 298.15 K (kcal/mol): -1919.71945843
Atomization enthalpy at 298.15 K (kcal/mol): -1930.388366448
Atomization free energy at 298.15 K (kcal/mol): -1776.579635458