Molecule SMILES: C1CC11OC2CC=CC12
Rotational constants A, B, C (GHz): 3.61476, 1.42717, 1.22998
Dipole moment mu (Debye): 1.4466
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1066.8516
Zero-point vibrational energy (Hartree): 0.160392
Internal energy at 0 K (Hartree): -385.868759
Internal energy at 298.15 K (Hartree): -385.861421
Enthalpy at 298.15 K (Hartree): -385.860477
Free energy at 298.15 K (Hartree): -385.900509
Heat capacity at 298.15 K (cal/mol K): 29.698
Atomization energy at 0 K (kcal/mol): -1899.6416804661
Atomization energy at 298.15 K (kcal/mol): -1911.924541632
Atomization enthalpy at 298.15 K (kcal/mol): -1922.59344965
Atomization free energy at 298.15 K (kcal/mol): -1770.310193039