Molecule SMILES: CC1C2C=CC(O)C12
Rotational constants A, B, C (GHz): 2.78348, 2.25036, 1.76882
Dipole moment mu (Debye): 1.7873
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 835.5473
Zero-point vibrational energy (Hartree): 0.154944
Internal energy at 0 K (Hartree): -347.79449
Internal energy at 298.15 K (Hartree): -347.787112
Enthalpy at 298.15 K (Hartree): -347.786168
Free energy at 298.15 K (Hartree): -347.825595
Heat capacity at 298.15 K (cal/mol K): 29.19
Atomization energy at 0 K (kcal/mol): -1756.885265493
Atomization energy at 298.15 K (kcal/mol): -1768.253846046
Atomization enthalpy at 298.15 K (kcal/mol): -1778.330385568
Atomization free energy at 298.15 K (kcal/mol): -1636.2761531661