Molecule SMILES: CC1=CC2(C)CC1O2
Rotational constants A, B, C (GHz): 4.35716, 1.70893, 1.51748
Dipole moment mu (Debye): 1.7573
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 915.039
Zero-point vibrational energy (Hartree): 0.153048
Internal energy at 0 K (Hartree): -347.772057
Internal energy at 298.15 K (Hartree): -347.764515
Enthalpy at 298.15 K (Hartree): -347.763571
Free energy at 298.15 K (Hartree): -347.803351
Heat capacity at 298.15 K (cal/mol K): 29.489
Atomization energy at 0 K (kcal/mol): -1742.8083560961
Atomization energy at 298.15 K (kcal/mol): -1754.0740251731
Atomization enthalpy at 298.15 K (kcal/mol): -1764.150564695
Atomization free energy at 298.15 K (kcal/mol): -1622.3178429701