Molecule SMILES: CC1=CC2(C)OC3C1C23
Rotational constants A, B, C (GHz): 3.12203, 1.56852, 1.28628
Dipole moment mu (Debye): 1.4956
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1055.3385
Zero-point vibrational energy (Hartree): 0.158453
Internal energy at 0 K (Hartree): -385.861296
Internal energy at 298.15 K (Hartree): -385.853381
Enthalpy at 298.15 K (Hartree): -385.852436
Free energy at 298.15 K (Hartree): -385.893138
Heat capacity at 298.15 K (cal/mol K): 31.888
Atomization energy at 0 K (kcal/mol): -1894.958580799
Atomization energy at 298.15 K (kcal/mol): -1906.8793692721
Atomization enthalpy at 298.15 K (kcal/mol): -1917.547649781
Atomization free energy at 298.15 K (kcal/mol): -1765.6848242001