Molecule SMILES: OC1C=CC2CC1CO2
Rotational constants A, B, C (GHz): 2.69404, 1.7079, 1.44359
Dipole moment mu (Debye): 0.9141
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 973.5182
Zero-point vibrational energy (Hartree): 0.162352
Internal energy at 0 K (Hartree): -423.035309
Internal energy at 298.15 K (Hartree): -423.028029
Enthalpy at 298.15 K (Hartree): -423.027085
Free energy at 298.15 K (Hartree): -423.066729
Heat capacity at 298.15 K (cal/mol K): 29.716
Atomization energy at 0 K (kcal/mol): -1867.4774516531
Atomization energy at 298.15 K (kcal/mol): -1879.7960808321
Atomization enthalpy at 298.15 K (kcal/mol): -1890.46498885
Atomization free energy at 298.15 K (kcal/mol): -1737.6828625841