Molecule SMILES: CC1=CC2CC1(C)O2
Rotational constants A, B, C (GHz): 2.93986, 2.42105, 1.67419
Dipole moment mu (Debye): 1.8515
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 844.8245
Zero-point vibrational energy (Hartree): 0.153163
Internal energy at 0 K (Hartree): -347.771659
Internal energy at 298.15 K (Hartree): -347.764165
Enthalpy at 298.15 K (Hartree): -347.763221
Free energy at 298.15 K (Hartree): -347.802865
Heat capacity at 298.15 K (cal/mol K): 29.417
Atomization energy at 0 K (kcal/mol): -1742.5586075141
Atomization energy at 298.15 K (kcal/mol): -1753.8543970231
Atomization enthalpy at 298.15 K (kcal/mol): -1763.930936545
Atomization free energy at 298.15 K (kcal/mol): -1622.0128735961