Molecule SMILES: CC12C=CC(C1O)C2O
Rotational constants A, B, C (GHz): 2.13574, 1.70187, 1.55272
Dipole moment mu (Debye): 2.5048
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1003.8787
Zero-point vibrational energy (Hartree): 0.158729
Internal energy at 0 K (Hartree): -422.994878
Internal energy at 298.15 K (Hartree): -422.986494
Enthalpy at 298.15 K (Hartree): -422.98555
Free energy at 298.15 K (Hartree): -423.027039
Heat capacity at 298.15 K (cal/mol K): 33.612
Atomization energy at 0 K (kcal/mol): -1842.1066352741
Atomization energy at 298.15 K (kcal/mol): -1853.7324945171
Atomization enthalpy at 298.15 K (kcal/mol): -1864.401402535
Atomization free energy at 298.15 K (kcal/mol): -1712.7770303741