Molecule SMILES: CC1(C)CC2=CCOC12
Rotational constants A, B, C (GHz): 3.04054, 1.39743, 1.25662
Dipole moment mu (Debye): 1.3393
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1116.9031
Zero-point vibrational energy (Hartree): 0.182165
Internal energy at 0 K (Hartree): -387.070426
Internal energy at 298.15 K (Hartree): -387.061824
Enthalpy at 298.15 K (Hartree): -387.06088
Free energy at 298.15 K (Hartree): -387.103039
Heat capacity at 298.15 K (cal/mol K): 33.816
Atomization energy at 0 K (kcal/mol): -2025.8469180551
Atomization energy at 298.15 K (kcal/mol): -2039.1137133331
Atomization enthalpy at 298.15 K (kcal/mol): -2050.968613361
Atomization free energy at 298.15 K (kcal/mol): -1883.6860091231