Molecule SMILES: C1OC11CC2CC(C2)C1
Rotational constants A, B, C (GHz): 3.31412, 1.44221, 1.33032
Dipole moment mu (Debye): 1.6694
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3426
Electronic spatial extent r2 (Bohr^2): 1055.5889
Zero-point vibrational energy (Hartree): 0.185407
Internal energy at 0 K (Hartree): -387.073531
Internal energy at 298.15 K (Hartree): -387.066308
Enthalpy at 298.15 K (Hartree): -387.065364
Free energy at 298.15 K (Hartree): -387.104891
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -2027.7953335001
Atomization energy at 298.15 K (kcal/mol): -2041.927463689
Atomization enthalpy at 298.15 K (kcal/mol): -2053.782363717
Atomization free energy at 298.15 K (kcal/mol): -1884.848155791