Molecule SMILES: C1OC2CC1C=CCO2
Rotational constants A, B, C (GHz): 2.35315, 2.06798, 1.55116
Dipole moment mu (Debye): 1.9651
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 937.4382
Zero-point vibrational energy (Hartree): 0.162754
Internal energy at 0 K (Hartree): -423.034574
Internal energy at 298.15 K (Hartree): -423.027479
Enthalpy at 298.15 K (Hartree): -423.026535
Free energy at 298.15 K (Hartree): -423.065994
Heat capacity at 298.15 K (cal/mol K): 28.573
Atomization energy at 0 K (kcal/mol): -1867.0162325381
Atomization energy at 298.15 K (kcal/mol): -1879.4509508821
Atomization enthalpy at 298.15 K (kcal/mol): -1890.1198589
Atomization free energy at 298.15 K (kcal/mol): -1737.221643469