Molecule SMILES: OC1C2CC1C=CCO2
Rotational constants A, B, C (GHz): 2.85526, 1.57667, 1.28278
Dipole moment mu (Debye): 0.4337
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1033.3326
Zero-point vibrational energy (Hartree): 0.160679
Internal energy at 0 K (Hartree): -422.999499
Internal energy at 298.15 K (Hartree): -422.991781
Enthalpy at 298.15 K (Hartree): -422.990837
Free energy at 298.15 K (Hartree): -423.031255
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -1845.0063543631
Atomization energy at 298.15 K (kcal/mol): -1857.0501346001
Atomization enthalpy at 298.15 K (kcal/mol): -1867.719042618
Atomization free energy at 298.15 K (kcal/mol): -1715.4226083181