Molecule SMILES: CC1(CC=CC1O)C=O
Rotational constants A, B, C (GHz): 2.19979, 1.58144, 1.25736
Dipole moment mu (Debye): 2.1286
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1085.5562
Zero-point vibrational energy (Hartree): 0.157981
Internal energy at 0 K (Hartree): -423.045959
Internal energy at 298.15 K (Hartree): -423.03695
Enthalpy at 298.15 K (Hartree): -423.036006
Free energy at 298.15 K (Hartree): -423.079746
Heat capacity at 298.15 K (cal/mol K): 33.885
Atomization energy at 0 K (kcal/mol): -1874.1604225031
Atomization energy at 298.15 K (kcal/mol): -1885.3940886211
Atomization enthalpy at 298.15 K (kcal/mol): -1896.062996639
Atomization free energy at 298.15 K (kcal/mol): -1745.8511472371