Molecule SMILES: C1CC11CC2=CCOC12
Rotational constants A, B, C (GHz): 3.38101, 1.45162, 1.20886
Dipole moment mu (Debye): 1.3919
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1075.6096
Zero-point vibrational energy (Hartree): 0.160207
Internal energy at 0 K (Hartree): -385.841467
Internal energy at 298.15 K (Hartree): -385.833934
Enthalpy at 298.15 K (Hartree): -385.83299
Free energy at 298.15 K (Hartree): -385.873402
Heat capacity at 298.15 K (cal/mol K): 29.955
Atomization energy at 0 K (kcal/mol): -1882.5157048381
Atomization energy at 298.15 K (kcal/mol): -1894.6762017491
Atomization enthalpy at 298.15 K (kcal/mol): -1905.345109767
Atomization free energy at 298.15 K (kcal/mol): -1753.3003065761