Molecule SMILES: CC1(C)C=CC2COC12
Rotational constants A, B, C (GHz): 2.68331, 1.58868, 1.32942
Dipole moment mu (Debye): 1.5237
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1073.3147
Zero-point vibrational energy (Hartree): 0.182957
Internal energy at 0 K (Hartree): -387.089638
Internal energy at 298.15 K (Hartree): -387.081226
Enthalpy at 298.15 K (Hartree): -387.080282
Free energy at 298.15 K (Hartree): -387.122126
Heat capacity at 298.15 K (cal/mol K): 33.243
Atomization energy at 0 K (kcal/mol): -2037.902620963
Atomization energy at 298.15 K (kcal/mol): -2051.2886429511
Atomization enthalpy at 298.15 K (kcal/mol): -2063.143542979
Atomization free energy at 298.15 K (kcal/mol): -1895.6632734061