Molecule SMILES: CC1CC2=CC3OC3C12
Rotational constants A, B, C (GHz): 2.89207, 1.7111, 1.38223
Dipole moment mu (Debye): 1.5925
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 992.9464
Zero-point vibrational energy (Hartree): 0.160448
Internal energy at 0 K (Hartree): -385.850202
Internal energy at 298.15 K (Hartree): -385.842827
Enthalpy at 298.15 K (Hartree): -385.841883
Free energy at 298.15 K (Hartree): -385.881696
Heat capacity at 298.15 K (cal/mol K): 29.924
Atomization energy at 0 K (kcal/mol): -1887.9969959531
Atomization energy at 298.15 K (kcal/mol): -1900.2566392861
Atomization enthalpy at 298.15 K (kcal/mol): -1910.925547304
Atomization free energy at 298.15 K (kcal/mol): -1758.5048662221