Molecule SMILES: CC1C2CC=CC(O)C12
Rotational constants A, B, C (GHz): 2.07399, 1.7757, 1.34237
Dipole moment mu (Debye): 1.9119
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1075.6551
Zero-point vibrational energy (Hartree): 0.184001
Internal energy at 0 K (Hartree): -387.089925
Internal energy at 298.15 K (Hartree): -387.081324
Enthalpy at 298.15 K (Hartree): -387.08038
Free energy at 298.15 K (Hartree): -387.12272
Heat capacity at 298.15 K (cal/mol K): 33.838
Atomization energy at 0 K (kcal/mol): -2038.0827160461
Atomization energy at 298.15 K (kcal/mol): -2051.3501388331
Atomization enthalpy at 298.15 K (kcal/mol): -2063.205038861
Atomization free energy at 298.15 K (kcal/mol): -1896.0360137521