Molecule SMILES: CC1=CC2C3C(O)C2C13
Rotational constants A, B, C (GHz): 5.03135, 1.14135, 1.05277
Dipole moment mu (Debye): 1.6494
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1178.9225
Zero-point vibrational energy (Hartree): 0.159694
Internal energy at 0 K (Hartree): -385.836157
Internal energy at 298.15 K (Hartree): -385.828435
Enthalpy at 298.15 K (Hartree): -385.827491
Free energy at 298.15 K (Hartree): -385.867923
Heat capacity at 298.15 K (cal/mol K): 31.113
Atomization energy at 0 K (kcal/mol): -1879.1836320481
Atomization energy at 298.15 K (kcal/mol): -1891.2255297581
Atomization enthalpy at 298.15 K (kcal/mol): -1901.894437776
Atomization free energy at 298.15 K (kcal/mol): -1749.8621847651