Molecule SMILES: OC1C2CC=CC1CO2
Rotational constants A, B, C (GHz): 2.18134, 1.90634, 1.78505
Dipole moment mu (Debye): 1.6203
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 926.0629
Zero-point vibrational energy (Hartree): 0.162381
Internal energy at 0 K (Hartree): -423.038713
Internal energy at 298.15 K (Hartree): -423.031531
Enthalpy at 298.15 K (Hartree): -423.030587
Free energy at 298.15 K (Hartree): -423.069853
Heat capacity at 298.15 K (cal/mol K): 29.619
Atomization energy at 0 K (kcal/mol): -1869.613492289
Atomization energy at 298.15 K (kcal/mol): -1881.99361735
Atomization enthalpy at 298.15 K (kcal/mol): -1892.662525368
Atomization free energy at 298.15 K (kcal/mol): -1739.6432007001